************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 21:03:05 2020 Host name : nazare077.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.45848472 Isotope 1 3 : 0.00000000 0.00000000 -1.24151528 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 12.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2415152826 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.146610 0.000000 1.000000 0.000000 IC 4.146610 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 121877.64 MHz ( 4.065401 cm-1) @ Nuclear repulsion energy : 15.882352941176 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 60 32 32 16 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 F s 71 32 F s 72 33 F s 73 34 F s 74 35 F s 75 36 F pz 78 37 F pz 81 38 F pz 84 39 F pz 87 40 F dxx 88 41 F dyy 91 42 F dzz 93 43 F dxx 94 44 F dyy 97 45 F dzz 99 46 F dxx 100 47 F dyy 103 48 F dzz 105 49 F fxxz 108 50 F fyyz 113 51 F fzzz 115 52 F fxxz 118 53 F fyyz 123 54 F fzzz 125 55 F g500 126 56 F g500 129 57 F g500 131 58 F g500 136 59 F g500 138 60 F g500 140 Symmetry B1 ( 2) 61 Li px 6 62 Li px 9 63 Li px 12 64 Li px 15 65 Li dxz 20 66 Li dxz 26 67 Li dxz 32 68 Li fxxx 36 69 Li fxyy 39 70 Li fxzz 41 71 Li fxxx 46 72 Li fxyy 49 73 Li fxzz 51 74 Li g500 58 75 Li g500 63 76 Li g500 65 77 F px 76 78 F px 79 79 F px 82 80 F px 85 81 F dxz 90 82 F dxz 96 83 F dxz 102 84 F fxxx 106 85 F fxyy 109 86 F fxzz 111 87 F fxxx 116 88 F fxyy 119 89 F fxzz 121 90 F g500 128 91 F g500 133 92 F g500 135 Symmetry B2 ( 3) 93 Li py 7 94 Li py 10 95 Li py 13 96 Li py 16 97 Li dyz 22 98 Li dyz 28 99 Li dyz 34 100 Li fxxy 37 101 Li fyyy 42 102 Li fyzz 44 103 Li fxxy 47 104 Li fyyy 52 105 Li fyzz 54 106 Li g500 60 107 Li g500 67 108 Li g500 69 109 F py 77 110 F py 80 111 F py 83 112 F py 86 113 F dyz 92 114 F dyz 98 115 F dyz 104 116 F fxxy 107 117 F fyyy 112 118 F fyzz 114 119 F fxxy 117 120 F fyyy 122 121 F fyzz 124 122 F g500 130 123 F g500 137 124 F g500 139 Symmetry A2 ( 4) 125 Li dxy 19 126 Li dxy 25 127 Li dxy 31 128 Li fxyz 40 129 Li fxyz 50 130 Li g500 57 131 Li g500 62 132 Li g500 64 133 F dxy 89 134 F dxy 95 135 F dxy 101 136 F fxyz 110 137 F fxyz 120 138 F g500 127 139 F g500 132 140 F g500 134 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.40181661 1.02131588 3.40674308 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.16 seconds Total CPU time used in HERMIT: 4.42 seconds Total wall time used in HERMIT: 1.40 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.384308 -2.803808 -1.427594 -0.588694 -0.179692 -0.105105 Huckel EWMO eigenvalues for symmetry : 2 -0.743868 -0.116132 Huckel EWMO eigenvalues for symmetry : 3 -0.743868 -0.116132 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 21:03:07 2020 Host name : nazare077.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.09 seconds WALL time used in FORMSUP is 0.51 seconds @ 1 -106.153763515 2.83D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.948477 @ MULPOP Li 0.83; F -0.83; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.412786503 7.14D-01 -2.59D-01 4 1 1 0 Virial theorem: -V/T = 1.980267 @ MULPOP Li 0.52; F -0.52; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.444463936 3.06D-01 -3.17D-02 4 1 1 0 Virial theorem: -V/T = 1.970721 @ MULPOP Li 0.50; F -0.50; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.452291479 9.68D-02 -7.83D-03 4 1 1 0 Virial theorem: -V/T = 1.975720 @ MULPOP Li 0.45; F -0.45; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.454141313 3.05D-02 -1.85D-03 4 1 1 0 Virial theorem: -V/T = 1.975305 @ MULPOP Li 0.44; F -0.44; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.454423502 6.92D-03 -2.82D-04 4 1 1 0 Virial theorem: -V/T = 1.975403 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 7 -106.454436392 1.43D-03 -1.29D-05 4 1 1 0 Virial theorem: -V/T = 1.975415 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 8 -106.454436744 3.12D-04 -3.52D-07 4 1 1 0 Virial theorem: -V/T = 1.975419 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 9 -106.454436760 5.14D-05 -1.61D-08 4 1 1 0 Virial theorem: -V/T = 1.975417 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 10 -106.454436761 8.17D-06 -4.43D-10 4 1 1 0 Virial theorem: -V/T = 1.975417 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 11 -106.454436761 1.27D-06 -8.17D-12 4 1 1 0 Virial theorem: -V/T = 1.975417 @ MULPOP Li 0.43; F -0.43; ----------------------------------------------------------------------------- @ 12 -106.454436761 3.77D-07 -1.42D-13 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.454436760556 3.77D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.14019985 -2.53306162 -1.36726212 -0.47182601 0.01057043 0.04363058 0.07202217 0.13819467 0.17552845 0.18980182 0.21171579 0.34956369 0.43923671 0.45038405 0.47757402 0.50561969 0.56863024 0.74346686 0.89404619 0.99433865 1.01219306 1.06571740 1.20714705 1.27232987 2 B1 -0.60823887 0.03617910 0.12921768 0.19154712 0.34559044 0.46244376 0.50326100 0.55546468 0.72924576 0.98377514 1.17451263 1.26834473 1.37117144 1.37824845 1.40902409 1.67799226 2.06409554 2.67924976 3.45623514 4.13925468 4.82183371 3 B2 -0.60823887 0.03617910 0.12921768 0.19154712 0.34559044 0.46244376 0.50326100 0.55546468 0.72924576 0.98377514 1.17451263 1.26834473 1.37117144 1.37824845 1.40902409 1.67799226 2.06409554 2.67924976 3.45623514 4.13925468 4.82183371 4 A2 0.17552845 0.47757402 0.50561969 1.01219306 1.20714705 1.27232987 1.33263066 1.99450442 2.54759935 4.88830850 6.07242740 11.96525702 12.02857825 15.24324354 15.55888910 31.95583426 E(LUMO) : 0.01057043 au (symmetry 1) - E(HOMO) : -0.47182601 au (symmetry 1) ------------------------------------------ gap : 0.48239645 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.034 0.827 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.454436760556 @ Nuclear repulsion: 15.882352941176 @ Electronic energy: -122.336789701733 @ Final gradient norm: 0.000000376685 Date and time (Linux) : Wed Jan 22 21:03:08 2020 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0004 -0.9713 -0.1978 0.0105 -0.0113 0.0190 -0.0430 2 Li :s -0.0006 -0.1073 0.2781 -0.4651 -0.1114 0.0413 0.0804 3 Li :s -0.0022 -0.0303 0.0644 0.2104 -14.3878 11.9434 -38.7314 4 Li :s -0.0035 -0.0187 0.0798 -0.2991 24.7666 -27.9994 65.1186 5 Li :s 0.0001 0.0005 -0.0028 0.0136 -3.3965 3.0117 -6.1301 6 Li :pz -0.0003 -0.0515 0.1081 -0.2625 0.0071 0.0042 -0.0190 7 Li :pz -0.0025 0.2153 -0.1552 0.1368 -0.3820 -3.2326 -1.5243 8 Li :pz -0.0001 0.0071 -0.0042 0.0355 -0.1528 -1.1912 -1.1621 9 Li :pz 0.0000 -0.0014 0.0009 -0.0050 0.5230 1.4105 0.7133 10 Li :dxx 0.0002 0.0049 -0.0101 0.0262 0.0361 0.0439 0.0792 11 Li :dyy 0.0002 0.0049 -0.0101 0.0262 0.0361 0.0439 0.0792 12 Li :dzz -0.0000 0.0062 0.0019 -0.0036 -0.0398 -0.3982 -0.1475 13 Li :dxx 0.0007 0.0075 -0.0117 -0.0188 -0.0937 0.6392 -0.0702 14 Li :dyy 0.0007 0.0075 -0.0117 -0.0188 -0.0937 0.6392 -0.0702 15 Li :dzz 0.0005 0.0025 -0.0123 -0.0414 0.0623 1.2955 0.3036 16 Li :dxx 0.0005 0.0030 -0.0124 0.0393 -2.6791 3.2256 -7.1004 17 Li :dyy 0.0005 0.0030 -0.0124 0.0393 -2.6791 3.2256 -7.1004 18 Li :dzz 0.0005 0.0031 -0.0106 0.0615 -2.7070 3.0791 -7.1352 19 Li :fxxz 0.0002 -0.0166 0.0124 -0.0118 0.0175 0.1634 0.0576 20 Li :fyyz 0.0002 -0.0166 0.0124 -0.0118 0.0175 0.1634 0.0576 21 Li :fzzz 0.0001 -0.0144 0.0142 -0.0167 0.0012 0.0721 0.0060 22 Li :fxxz 0.0002 -0.0163 0.0129 -0.0143 0.0519 0.3487 0.1889 23 Li :fyyz 0.0002 -0.0163 0.0129 -0.0143 0.0519 0.3487 0.1889 24 Li :fzzz 0.0002 -0.0162 0.0126 -0.0105 0.0562 0.3605 0.1986 25 Li :g500 -0.0000 -0.0002 -0.0003 0.0026 0.0066 -0.0011 0.0116 26 Li :g500 -0.0000 -0.0003 -0.0007 0.0051 0.0132 -0.0022 0.0231 27 Li :g500 -0.0000 0.0005 -0.0009 0.0071 -0.0033 -0.0783 -0.0217 28 Li :g500 -0.0000 -0.0002 -0.0003 0.0026 0.0066 -0.0011 0.0116 29 Li :g500 -0.0000 0.0005 -0.0009 0.0071 -0.0033 -0.0783 -0.0217 30 Li :g500 0.0000 0.0011 -0.0004 0.0048 -0.0117 -0.0859 -0.0392 31 F :s -1.0018 0.0067 -0.0082 -0.0006 -0.0002 0.0025 0.0008 32 F :s -0.0088 -0.2620 0.9216 -0.0888 0.0178 -0.0176 -0.0258 33 F :s -0.0004 0.0030 -0.0055 0.0224 0.0004 -0.0354 -0.0203 34 F :s 0.0030 0.0262 0.0062 0.0138 -0.0179 -0.0176 -0.0804 35 F :s 0.0048 -0.0098 0.0318 -0.0263 0.4199 2.7920 1.6397 36 F :pz -0.0004 0.1620 0.0564 0.9851 0.0523 -0.0502 -0.0666 37 F :pz 0.0010 0.0214 -0.0113 0.0481 -0.0064 0.0716 -0.0117 38 F :pz -0.0006 -0.0740 -0.0037 -0.1521 0.0235 -0.3137 0.0378 39 F :pz -0.0002 -0.0287 -0.0104 0.0651 -0.0752 -0.5236 -0.3681 46 F :dxx -0.0001 0.0051 -0.0000 0.0217 -0.0044 -0.0372 -0.0279 47 F :dyy -0.0001 0.0051 -0.0000 0.0217 -0.0044 -0.0372 -0.0279 48 F :dzz 0.0000 0.0030 0.0025 0.0217 -0.0027 -0.0120 -0.0287 52 F :fxxz 0.0000 0.0052 -0.0021 0.0165 -0.0025 0.0224 -0.0070 53 F :fyyz 0.0000 0.0052 -0.0021 0.0165 -0.0025 0.0224 -0.0070 54 F :fzzz 0.0000 0.0075 -0.0024 0.0189 -0.0029 0.0228 -0.0068 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0136 0.0000 -0.0444 0.0328 -0.0109 -0.1151 -0.2298 2 Li :s -0.0371 0.0000 -0.1776 0.2397 0.0967 -0.3989 -0.3199 3 Li :s -21.7989 0.0000 -47.0793 43.4860 -31.2440 65.5387 -4.4543 4 Li :s 53.1700 -0.0000 82.9695 -59.7535 88.5260 -90.4891 23.9613 5 Li :s -3.6650 0.0000 -5.2902 3.7775 -4.2033 4.3998 -1.0501 6 Li :pz 0.0195 -0.0000 0.0450 -0.0105 -0.0092 0.0782 0.0045 7 Li :pz 7.3050 -0.0000 1.3987 6.9661 16.6313 10.7744 6.8854 8 Li :pz 2.7832 0.0000 0.3568 2.6646 3.0958 1.8101 0.1970 9 Li :pz -1.1472 -0.0000 -0.0994 -0.8406 -0.7675 -0.4357 -0.0165 10 Li :dxx 0.0109 -0.4235 -0.2042 -0.3192 -0.1639 0.4111 0.0243 11 Li :dyy 0.0109 0.4235 -0.2042 -0.3192 -0.1639 0.4111 0.0243 12 Li :dzz 0.5594 -0.0000 0.5574 1.1751 1.2192 1.2217 1.2987 13 Li :dxx -1.9695 1.9012 0.4140 -0.2875 -3.5150 -3.7579 -0.3562 14 Li :dyy -1.9695 -1.9012 0.4140 -0.2875 -3.5150 -3.7579 -0.3562 15 Li :dzz -1.4769 0.0000 -2.3376 -3.8300 -2.9819 -3.4489 -4.5710 16 Li :dxx -6.0605 -0.9243 -10.0817 6.5148 -11.1637 11.2942 -3.4411 17 Li :dyy -6.0605 0.9243 -10.0817 6.5148 -11.1637 11.2942 -3.4411 18 Li :dzz -6.7038 0.0000 -8.9054 7.5313 -11.6862 10.9522 -2.6243 19 Li :fxxz -0.3610 -0.0108 -0.1237 -0.3858 -0.7683 -0.2459 0.2463 20 Li :fyyz -0.3610 0.0108 -0.1237 -0.3858 -0.7683 -0.2459 0.2463 21 Li :fzzz -0.1706 0.0000 -0.0535 -0.1184 -0.3594 -0.0519 0.1268 22 Li :fxxz -0.8031 0.0274 -0.0884 -0.8021 -1.8546 -1.3642 -1.1579 23 Li :fyyz -0.8031 -0.0274 -0.0884 -0.8021 -1.8546 -1.3642 -1.1579 24 Li :fzzz -0.8065 0.0000 -0.1751 -0.9388 -1.7994 -1.0601 -0.1128 25 Li :g500 0.0449 -0.1444 -0.0651 -0.0560 0.0377 0.1522 -0.0712 26 Li :g500 0.0898 0.0000 -0.1301 -0.1119 0.0754 0.3045 -0.1424 27 Li :g500 0.1111 -0.1450 0.0764 0.2113 0.1865 0.4312 0.3727 28 Li :g500 0.0449 0.1444 -0.0651 -0.0560 0.0377 0.1522 -0.0712 29 Li :g500 0.1111 0.1450 0.0764 0.2113 0.1865 0.4312 0.3727 30 Li :g500 0.0840 -0.0000 0.1457 0.2915 0.1886 0.3140 0.4829 31 F :s -0.0111 0.0000 0.0065 0.0035 -0.0241 -0.0219 -0.0340 32 F :s -0.1177 -0.0000 0.0266 -0.0549 0.0563 0.0118 -0.1502 33 F :s 0.1373 -0.0000 -0.0880 -0.0279 0.3279 0.3418 0.5285 34 F :s 0.0386 -0.0000 -0.2370 -0.0802 0.3568 1.2103 2.5814 35 F :s -6.6759 0.0000 -0.0131 -5.7681 -15.6433 -13.5212 -15.0367 36 F :pz -0.0002 0.0000 -0.0534 -0.1191 0.0977 -0.0224 -0.0555 37 F :pz -0.1994 -0.0000 -0.0537 -0.0633 -0.4162 -0.0141 0.1609 38 F :pz 0.8596 0.0000 0.2385 0.3208 1.7771 0.0795 -0.6146 39 F :pz 1.1086 -0.0000 0.1947 1.3240 2.6075 1.9530 0.7094 40 F :dxx 0.0036 -0.0002 -0.0028 -0.0012 0.0090 0.0078 0.0128 41 F :dyy 0.0036 0.0002 -0.0028 -0.0012 0.0090 0.0078 0.0128 42 F :dzz 0.0041 -0.0000 -0.0015 -0.0018 0.0109 0.0108 0.0127 43 F :dxx 0.0109 -0.0004 -0.0068 -0.0010 0.0265 0.0254 0.0400 44 F :dyy 0.0109 0.0004 -0.0068 -0.0010 0.0265 0.0254 0.0400 45 F :dzz 0.0089 -0.0000 -0.0064 -0.0031 0.0197 0.0264 0.0415 46 F :dxx 0.1297 0.0001 -0.0989 -0.0129 0.3378 0.4555 0.8064 47 F :dyy 0.1297 -0.0001 -0.0989 -0.0129 0.3378 0.4555 0.8064 48 F :dzz 0.0683 -0.0000 -0.1119 -0.0531 0.2108 0.4408 0.8257 52 F :fxxz -0.0648 0.0005 -0.0167 -0.0138 -0.1354 0.0047 0.0431 53 F :fyyz -0.0648 -0.0005 -0.0167 -0.0138 -0.1354 0.0047 0.0431 54 F :fzzz -0.0658 -0.0000 -0.0181 -0.0139 -0.1374 0.0020 0.0451 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.1203 0.0017 0.0258 0.0156 -0.0527 -0.0053 -0.0000 2 Li :px 0.1290 -0.0095 0.0044 0.2645 -0.3754 2.2108 -0.0000 3 Li :px -0.0102 0.7281 2.3795 -1.1345 2.5410 0.1323 -0.0000 4 Li :px 0.0017 -1.3931 -1.2374 0.4579 -0.8069 -0.0342 0.0000 5 Li :dxz -0.0346 0.0958 -0.1376 -0.9035 -0.3242 0.9633 -0.0000 6 Li :dxz 0.0352 -0.2514 1.0629 3.9503 2.7399 -3.1778 0.0000 7 Li :dxz -0.0150 0.1300 -0.5942 -1.7890 -0.6757 0.7655 -0.0000 8 Li :fxxx -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 0.0854 9 Li :fxyy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 -0.2561 10 Li :fxzz -0.0215 0.0276 0.0688 -0.0577 0.1659 -0.0883 0.0000 11 Li :fxxx -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 -0.2652 12 Li :fxyy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 0.7956 13 Li :fxzz -0.0090 -0.0371 -0.1051 0.1393 -0.2197 0.9188 0.0000 14 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 0.0052 15 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 -0.0155 16 Li :g500 -0.0042 0.0286 -0.0581 -0.3025 -0.1378 0.4280 -0.0000 17 F :px -0.9059 0.0463 -0.1191 0.1065 0.2063 0.0380 -0.0000 18 F :px -0.0050 0.0244 0.0493 -0.0855 0.0923 -0.3735 0.0000 19 F :px 0.0371 -0.1076 -0.2121 0.3884 -0.3862 1.5747 0.0000 20 F :px -0.0195 -0.0809 -0.2943 -0.0815 -0.6889 -2.8670 0.0000 23 F :dxz 0.0262 0.0050 0.0262 -0.0060 0.0520 -0.0468 -0.0000 27 F :fxxx -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 -0.0023 28 F :fxyy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 0.0068 29 F :fxzz -0.0122 0.0114 0.0192 -0.0386 0.0407 -0.1468 0.0000 Orbital 8 9 10 11 1 Li :px 0.1006 -0.2883 -0.0272 -0.0157 2 Li :px -1.5435 -5.2145 11.9373 7.4784 3 Li :px 1.2707 -1.9292 0.0644 -0.2235 4 Li :px -0.3526 0.5007 0.0064 0.0681 5 Li :dxz 1.8395 0.3439 3.1370 -1.0195 6 Li :dxz -8.4440 -5.1668 -3.9030 9.6461 7 Li :dxz 1.4965 0.6706 0.6996 -0.9844 8 Li :fxxx 0.0120 0.0025 -0.3334 -0.4958 9 Li :fxyy 0.0120 0.0025 -0.3334 -0.4958 10 Li :fxzz 0.2012 -0.4129 0.5576 0.6714 11 Li :fxxx -0.0305 0.8635 -0.9705 -0.4188 12 Li :fxyy -0.0305 0.8635 -0.9705 -0.4188 13 Li :fxzz -0.6320 0.3394 0.1668 -0.3135 14 Li :g500 0.5836 0.3096 0.7834 -0.6847 15 Li :g500 0.5836 0.3096 0.7834 -0.6847 16 Li :g500 0.5900 0.1684 1.0069 -0.7099 17 F :px 0.2349 0.2870 0.0649 0.3218 18 F :px 0.3693 -0.0636 -0.3695 -0.0816 19 F :px -1.5988 0.2677 1.6290 0.5451 20 F :px 1.5315 3.9224 -10.3443 -5.4619 21 F :dxz -0.0016 0.0069 -0.0091 -0.0123 22 F :dxz -0.0077 -0.0026 0.0079 0.0389 23 F :dxz -0.0179 -0.1324 0.2364 0.4562 27 F :fxxx 0.1588 -0.0144 -0.1702 -0.0726 28 F :fxyy 0.1588 -0.0144 -0.1702 -0.0726 29 F :fxzz 0.1625 -0.0189 -0.1738 -0.0875 30 F :g500 0.0001 0.0047 -0.0073 -0.0122 31 F :g500 0.0001 0.0047 -0.0073 -0.0122 32 F :g500 -0.0000 0.0045 -0.0071 -0.0126 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.1203 0.0017 0.0258 0.0156 -0.0527 -0.0053 -0.0000 2 Li :py 0.1290 -0.0095 0.0044 0.2645 -0.3754 2.2108 0.0000 3 Li :py -0.0102 0.7281 2.3795 -1.1345 2.5410 0.1323 0.0000 4 Li :py 0.0017 -1.3931 -1.2374 0.4579 -0.8069 -0.0342 -0.0000 5 Li :dyz -0.0346 0.0958 -0.1376 -0.9035 -0.3242 0.9633 0.0000 6 Li :dyz 0.0352 -0.2514 1.0629 3.9503 2.7399 -3.1778 0.0000 7 Li :dyz -0.0150 0.1300 -0.5942 -1.7890 -0.6757 0.7655 -0.0000 8 Li :fxxy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 -0.2561 9 Li :fyyy -0.0124 0.0026 0.0065 0.0003 0.0299 0.0798 0.0854 10 Li :fyzz -0.0215 0.0276 0.0688 -0.0577 0.1659 -0.0883 0.0000 11 Li :fxxy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 0.7956 12 Li :fyyy -0.0129 -0.0428 -0.1255 0.0404 -0.3439 -0.4126 -0.2652 13 Li :fyzz -0.0090 -0.0371 -0.1051 0.1393 -0.2197 0.9188 -0.0000 14 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 -0.0155 15 Li :g500 -0.0025 0.0211 -0.0770 -0.2944 -0.1855 0.3568 0.0052 16 Li :g500 -0.0042 0.0286 -0.0581 -0.3025 -0.1378 0.4280 0.0000 17 F :py -0.9059 0.0463 -0.1191 0.1065 0.2063 0.0380 0.0000 18 F :py -0.0050 0.0244 0.0493 -0.0855 0.0923 -0.3735 0.0000 19 F :py 0.0371 -0.1076 -0.2121 0.3884 -0.3862 1.5747 -0.0000 20 F :py -0.0195 -0.0809 -0.2943 -0.0815 -0.6889 -2.8670 -0.0000 23 F :dyz 0.0262 0.0050 0.0262 -0.0060 0.0520 -0.0468 0.0000 27 F :fxxy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 0.0068 28 F :fyyy -0.0047 0.0105 0.0191 -0.0391 0.0358 -0.1497 -0.0023 29 F :fyzz -0.0122 0.0114 0.0192 -0.0386 0.0407 -0.1468 0.0000 Orbital 8 9 10 11 1 Li :py 0.1006 -0.2883 -0.0272 -0.0157 2 Li :py -1.5435 -5.2145 11.9373 7.4784 3 Li :py 1.2707 -1.9292 0.0644 -0.2235 4 Li :py -0.3526 0.5007 0.0064 0.0681 5 Li :dyz 1.8395 0.3439 3.1370 -1.0195 6 Li :dyz -8.4440 -5.1668 -3.9030 9.6461 7 Li :dyz 1.4965 0.6706 0.6996 -0.9844 8 Li :fxxy 0.0120 0.0025 -0.3334 -0.4958 9 Li :fyyy 0.0120 0.0025 -0.3334 -0.4958 10 Li :fyzz 0.2012 -0.4129 0.5576 0.6714 11 Li :fxxy -0.0305 0.8635 -0.9705 -0.4188 12 Li :fyyy -0.0305 0.8635 -0.9705 -0.4188 13 Li :fyzz -0.6320 0.3394 0.1668 -0.3135 14 Li :g500 0.5836 0.3096 0.7834 -0.6847 15 Li :g500 0.5836 0.3096 0.7834 -0.6847 16 Li :g500 0.5900 0.1684 1.0069 -0.7099 17 F :py 0.2349 0.2870 0.0649 0.3218 18 F :py 0.3693 -0.0636 -0.3695 -0.0816 19 F :py -1.5988 0.2677 1.6290 0.5451 20 F :py 1.5315 3.9224 -10.3443 -5.4619 21 F :dyz -0.0016 0.0069 -0.0091 -0.0123 22 F :dyz -0.0077 -0.0026 0.0079 0.0389 23 F :dyz -0.0179 -0.1324 0.2364 0.4562 27 F :fxxy 0.1588 -0.0144 -0.1702 -0.0726 28 F :fyyy 0.1588 -0.0144 -0.1702 -0.0726 29 F :fyzz 0.1625 -0.0189 -0.1738 -0.0875 30 F :g500 0.0001 0.0047 -0.0073 -0.0122 31 F :g500 0.0001 0.0047 -0.0073 -0.0122 32 F :g500 -0.0000 0.0045 -0.0071 -0.0126 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8469 1.7014 -0.8503 -3.0570 -0.0194 0.0000 0.0248 2 Li :dxy 3.8024 -7.9516 3.7091 11.4370 0.9247 -0.0000 0.3509 3 Li :dxy -1.8486 1.6395 -0.7353 -1.4241 -0.1049 0.0000 -0.0367 4 Li :fxyz -0.0216 -0.2217 -0.4666 0.0008 0.7117 0.0000 1.5801 5 Li :fxyz 0.0548 0.6074 1.1911 0.0220 -0.3436 -0.0000 -1.0037 6 Li :g500 -0.2887 0.6066 -0.2682 -1.0655 -0.2106 -0.2887 -0.0100 7 Li :g500 -0.2887 0.6066 -0.2682 -1.0655 -0.2106 0.2887 -0.0100 8 Li :g500 -0.2900 0.5795 -0.3277 -1.1039 0.6080 0.0000 -0.2205 9 F :dxy -0.0005 -0.0025 -0.0008 -0.0047 0.0165 0.0000 0.0100 10 F :dxy -0.0008 0.0033 0.0156 -0.0092 -0.0259 0.0000 -0.0009 11 F :dxy 0.0001 0.0399 0.1270 -0.0232 -0.3752 -0.0000 -0.0851 13 F :fxyz 0.0010 -0.0083 -0.0153 0.0132 0.0206 -0.0000 0.0291 14 F :g500 -0.0002 -0.0015 -0.0030 -0.0012 0.0128 0.0003 0.0048 15 F :g500 -0.0002 -0.0015 -0.0030 -0.0012 0.0128 -0.0003 0.0048 16 F :g500 -0.0002 -0.0018 -0.0026 -0.0020 0.0135 -0.0000 0.0048 Orbital 8 9 10 1 Li :dxy -0.9067 -0.9067 0.1208 2 Li :dxy 9.8569 -0.8602 2.0639 3 Li :dxy -0.9513 0.0757 -0.1864 4 Li :fxyz -0.1978 -1.3220 0.2288 5 Li :fxyz 0.0827 0.4649 -0.1677 6 Li :g500 -1.0808 0.1705 -0.2354 7 Li :g500 -1.0808 0.1705 -0.2354 8 Li :g500 -1.1370 -0.2795 -0.2896 9 F :dxy 0.0055 -0.0070 -0.0421 10 F :dxy 0.0280 0.1905 -0.0020 11 F :dxy 0.1776 1.8934 -0.0486 12 F :fxyz -0.0057 0.0026 -0.0904 13 F :fxyz 0.0102 -0.0068 1.0936 14 F :g500 -0.0026 -0.0360 -0.0271 15 F :g500 -0.0026 -0.0360 -0.0271 16 F :g500 -0.0020 -0.0337 -0.0334 Total CPU time used in SIRIUS : 2.13 seconds Total wall time used in SIRIUS : 0.85 seconds Date and time (Linux) : Wed Jan 22 21:03:08 2020 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1402 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.5331 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster MP2 energy : -106.7436302766193137 Iter. 1: Coupled cluster CC2 energy : -106.7435256078901062 Iter. 2: Coupled cluster CC2 energy : -106.7461565244299209 Iter. 3: Coupled cluster CC2 energy : -106.7470019850342027 Iter. 4: Coupled cluster CC2 energy : -106.7469514816385754 Iter. 5: Coupled cluster CC2 energy : -106.7469604765565094 Iter. 6: Coupled cluster CC2 energy : -106.7470251717705594 Iter. 7: Coupled cluster CC2 energy : -106.7470300721630565 Iter. 8: Coupled cluster CC2 energy : -106.7470262142810071 Iter. 9: Coupled cluster CC2 energy : -106.7470262196077755 CC2 energy converged to within 0.10D-07 is -106.747026219608 Final 2-norm of the CC vector function: 3.32535275D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4544367606 Total MP2 energy: -106.7436302766 Total CC2 energy: -106.7470262196 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1985012168 5.4014928767 2 0.2753674578 7.4931296924 3 0.3050464912 8.3007372731 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.548525002798570 @@ 1 2 -106.471658761835897 @@ 1 3 -106.441979728438653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6568 % Double Excitation Contribution : 7.3432 % ||T1||/||T2|| : 3.5522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.719746 | | 1 1 | 3 2 | 59 | | -0.554349 | | 1 1 | 7 2 | 63 | | -0.194770 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.083333 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.070435 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.059415 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.055053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.192517 Printed all double excitations greater than 0.054197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5184 % Double Excitation Contribution : 7.4816 % ||T1||/||T2|| : 3.5166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.837897 | | 1 1 | 4 2 | 60 | | 0.398498 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.078111 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.074091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.192373 Printed all double excitations greater than 0.054705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4591 % Double Excitation Contribution : 7.5409 % ||T1||/||T2|| : 3.5016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.630864 | | 1 1 | 3 2 | 59 | | 0.636781 | | 1 1 | 6 2 | 62 | | -0.230074 | | 1 1 | 7 2 | 63 | | 0.217255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.058355 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.070027 | | 1 1 1 1 | 13 3 2 2 | 69 59 | 2405 | -0.055398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.192311 Printed all double excitations greater than 0.054922 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 Start vector guessed from diagonal ... selected element no. 59 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1953301793 5.3152045567 2 0.2731648493 7.4331936672 3 0.3039999018 8.2722581280 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.551696040307661 @@ 1 2 -106.473861370300725 @@ 1 3 -106.443026317794605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7715 % Double Excitation Contribution (+/-): 0.7369 % / 1.4917 % ||T1||/||T2|| : 6.6236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.723674 | | 1 1 | 3 2 | 59 | | -0.573290 | | 1 1 | 7 2 | 63 | | -0.230186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.008170 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.009325 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (+) 3656 | -0.006293 | | 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | 0.006141 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.007129 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009438 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007072 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.010514 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007986 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.006183 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | 0.006535 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.006132 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007459 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.008625 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.011731 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.025753 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029279 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.005991 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015777 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014902 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006769 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.008334 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.011235 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.006127 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.009371 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.016565 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.021281 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.011993 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.011455 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.007050 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008608 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.006713 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.006651 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007729 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009220 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.016075 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019186 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.013397 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.014708 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.020863 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.024306 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.017456 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.019157 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.015244 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017316 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.013106 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.014372 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.010459 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011885 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.006453 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.006592 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.007148 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.006648 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.011045 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.014299 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.009230 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.010288 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.015350 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.018861 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.012277 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.013615 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012146 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.014064 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009875 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.010917 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.007641 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.008805 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.006255 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.006466 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007729 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009220 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.016075 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019186 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.013397 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.014708 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.020863 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.024306 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.017456 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.019157 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.015244 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017316 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.013106 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.014372 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.010459 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011885 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.006453 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.006592 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.007148 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.006648 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.011045 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.014299 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.009230 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.010288 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.015350 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.018861 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.012277 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.013615 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012146 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.014064 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009875 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.010917 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.007641 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.008805 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.006255 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.006466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.197759 Printed all double excitations greater than 0.005971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3597 % Double Excitation Contribution (+/-): 0.8310 % / 1.8094 % ||T1||/||T2|| : 6.0724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.839719 | | 1 1 | 4 2 | 60 | | 0.418846 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.035576 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0210 % Double Excitation Contribution (+/-): 0.9229 % / 2.0561 % ||T1||/||T2|| : 5.7068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.657034 | | 1 1 | 3 2 | 59 | | 0.640193 | | 1 1 | 6 2 | 62 | | -0.232394 | | 1 1 | 7 2 | 63 | | 0.233343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.046716 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.038587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034520 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2702625235 7.3542173651 2 0.3392363971 9.2310919383 3 0.3525563556 9.5935464490 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.476763696087033 @@ 2 2 -106.407789822553084 @@ 2 3 -106.394469863965753 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6636 % Double Excitation Contribution : 7.3364 % ||T1||/||T2|| : 3.5540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.821069 | | 2 1 | 2 2 | 33 | | -0.455852 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.055386 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.054564 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.054896 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.058411 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.073242 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.070913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.192524 Printed all double excitations greater than 0.054171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4809 % Double Excitation Contribution : 7.5191 % ||T1||/||T2|| : 3.5071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.464726 | | 2 1 | 2 2 | 33 | | 0.789711 | | 2 1 | 4 2 | 35 | | -0.262295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.069111 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.065644 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.057422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.054842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2086 % Double Excitation Contribution : 6.7914 % ||T1||/||T2|| : 3.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.722551 | | 1 2 | 3 1 | 65 | | -0.547232 | | 1 2 | 7 1 | 69 | | -0.198215 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.057369 | | 4 1 3 1 | 13 25 1 2 | 131 81 | 10851 | -0.054687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.193089 Printed all double excitations greater than 0.052120 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2693605618 7.3296737394 2 0.3383541808 9.2070856140 3 0.3499860243 9.5236041744 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.477665657762969 @@ 2 2 -106.408672038762020 @@ 2 3 -106.397040195341575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3484 % Double Excitation Contribution (+/-): 0.7978 % / 1.8538 % ||T1||/||T2|| : 6.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.833383 | | 2 1 | 2 2 | 33 | | -0.475038 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.037105 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.036041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2169 % Double Excitation Contribution (+/-): 0.8494 % / 1.9337 % ||T1||/||T2|| : 5.9103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.488697 | | 2 1 | 2 2 | 33 | | 0.798084 | | 2 1 | 4 2 | 35 | | -0.276179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.034031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7523 % Double Excitation Contribution (+/-): 0.6827 % / 1.5650 % ||T1||/||T2|| : 6.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.724128 | | 1 2 | 3 1 | 65 | | -0.559486 | | 1 2 | 7 1 | 69 | | -0.218699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.025476 | | 2 1 1 1 | 6 26 1 2 | 6 82 | (-) 10860 | -0.006051 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.014050 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.012442 | | 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.007265 | | 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | -0.009370 | | 2 1 1 1 | 23 26 1 2 | 23 82 | (-) 10877 | 0.006047 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.009834 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.020077 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.016415 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.026227 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.021049 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.019032 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.015602 | | 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.011527 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.007478 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.006684 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.007477 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.011496 | | 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.008241 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.006023 | | 2 1 1 1 | 24 29 1 2 | 24 85 | (-) 11280 | -0.006404 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.010821 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.013705 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.008757 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009816 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.015141 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.018148 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.011542 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.012679 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.012004 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.013506 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.009341 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.010178 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.007003 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.007517 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.009075 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.006926 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.006016 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.008477 | | 2 1 1 1 | 24 42 2 2 | 55 98 | (+) 13053 | -0.006302 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.013165 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.009766 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.009077 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.010073 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.008187 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.007755 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.009149 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.016188 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.018913 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.013157 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.014454 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.021087 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.023990 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.016959 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.018414 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.015413 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.016988 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.012728 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.013756 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.009880 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.010492 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (+) 10946 | -0.006078 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.006449 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (+) 10948 | -0.006718 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.007215 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (+) 11193 | 0.007471 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.012515 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.015082 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.018770 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.018233 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.010479 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.009344 | | 1 1 2 1 | 34 28 1 2 | 96 84 | (-) 11218 | -0.006012 | | 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | 0.006929 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.021049 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.013053 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.007678 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.023571 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.016594 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.018607 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.008041 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.021221 | | 4 1 3 1 | 12 25 1 2 | 130 81 | (-) 10850 | 0.006279 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.026475 | | 4 1 3 1 | 9 28 1 2 | 127 84 | (-) 11249 | -0.006494 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.013576 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.011117 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018900 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.014562 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014694 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.011803 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.008871 | | 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.007147 | | 2 2 1 2 | 24 2 2 1 | 55 114 | (+) 15197 | -0.006020 | | 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | 0.006715 | | 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | -0.009045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.005997 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 79 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2702625235 7.3542173651 2 0.3392363971 9.2310919383 3 0.3525563556 9.5935464490 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.476763696087033 @@ 3 2 -106.407789822553070 @@ 3 3 -106.394469863965782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6636 % Double Excitation Contribution : 7.3364 % ||T1||/||T2|| : 3.5540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.821069 | | 3 1 | 2 2 | 33 | | -0.455852 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.054564 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.055386 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.054896 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.058411 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.073242 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.070913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.192524 Printed all double excitations greater than 0.054171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4809 % Double Excitation Contribution : 7.5191 % ||T1||/||T2|| : 3.5071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.464726 | | 3 1 | 2 2 | 33 | | 0.789711 | | 3 1 | 4 2 | 35 | | -0.262295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.069111 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.065644 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.057422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.192334 Printed all double excitations greater than 0.054842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2086 % Double Excitation Contribution : 6.7914 % ||T1||/||T2|| : 3.7047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.722551 | | 1 3 | 3 1 | 81 | | -0.547232 | | 1 3 | 7 1 | 85 | | -0.198215 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.057369 | | 1 1 3 1 | 23 46 1 2 | 101 102 | 13635 | -0.054687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.193089 Printed all double excitations greater than 0.052120 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 79 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2693605618 7.3296737394 2 0.3383541808 9.2070856140 3 0.3499860243 9.5236041744 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.477665657762969 @@ 3 2 -106.408672038762006 @@ 3 3 -106.397040195341575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3484 % Double Excitation Contribution (+/-): 0.7978 % / 1.8538 % ||T1||/||T2|| : 6.0591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.833383 | | 3 1 | 2 2 | 33 | | -0.475038 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.037105 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.036041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2169 % Double Excitation Contribution (+/-): 0.8494 % / 1.9337 % ||T1||/||T2|| : 5.9103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.488697 | | 3 1 | 2 2 | 33 | | 0.798084 | | 3 1 | 4 2 | 35 | | -0.276179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.034031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197197 Printed all double excitations greater than 0.033365 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7523 % Double Excitation Contribution (+/-): 0.6827 % / 1.5650 % ||T1||/||T2|| : 6.5947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.724128 | | 1 3 | 3 1 | 81 | | -0.559486 | | 1 3 | 7 1 | 85 | | -0.218699 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.009077 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.010073 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.009149 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.018913 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.014454 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.023990 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.018414 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.016988 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.013756 | | 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.010492 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.006449 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.007215 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.009834 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.020077 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.016415 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.026227 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.021049 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.019032 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.015602 | | 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.011527 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.007478 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (+) 13977 | 0.007471 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.012515 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.015082 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.018770 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.018233 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.010479 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.009344 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014694 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.011496 | | 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.008241 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.006023 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.009075 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.006926 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.007678 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.008187 | | 4 1 2 1 | 4 49 1 2 | 66 105 | (-) 14002 | -0.006012 | | 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | 0.006929 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.021049 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.013053 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.018607 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.008041 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.021221 | | 1 1 3 1 | 22 46 1 2 | 100 102 | (-) 13634 | 0.006279 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.026475 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.025476 | | 1 1 3 1 | 32 46 1 2 | 110 102 | (-) 13644 | -0.006051 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.014050 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.012442 | | 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.007265 | | 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | -0.009370 | | 1 1 3 1 | 49 46 1 2 | 127 102 | (-) 13661 | 0.006047 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.006684 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.007477 | | 1 1 3 1 | 19 49 1 2 | 97 105 | (-) 14033 | -0.006404 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.013705 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009816 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.018148 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.012679 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.013506 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.010178 | | 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.007517 | | 1 1 3 1 | 50 49 1 2 | 128 105 | (-) 14064 | -0.006494 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.013576 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.011117 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018900 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.014562 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.006016 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.023571 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.016594 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.008477 | | 3 2 1 2 | 25 7 1 1 | 25 119 | (+) 15837 | -0.006302 | | 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.007147 | | 3 2 1 2 | 25 23 1 1 | 25 135 | (+) 17981 | -0.006020 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.013165 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.009766 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.011803 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.008871 | | 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | -0.009045 | | 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | 0.006715 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.013157 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.016959 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.011542 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.012728 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.009341 | | 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.009880 | | 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.007003 | | 4 1 1 2 | 11 52 2 1 | 27 114 | (+) 33965 | 0.006718 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.007755 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.008757 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.015413 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.012004 | | 3 1 2 2 | 9 49 1 1 | 41 111 | (+) 33697 | 0.006078 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.016188 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.010821 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.021087 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.015141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.197740 Printed all double excitations greater than 0.005997 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3726791678 10.1411160207 2 0.4218798885 11.4799357368 3 0.4231663728 11.5149427545 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.374347051857058 @@ 4 2 -106.325146331095297 @@ 4 3 -106.323859846825016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6962 % Double Excitation Contribution : 7.3038 % ||T1||/||T2|| : 3.5625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.950422 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.059393 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.064238 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.080855 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.062587 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.054787 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.079472 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.062587 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.054787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.192558 Printed all double excitations greater than 0.054051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0705 % Double Excitation Contribution : 6.9295 % ||T1||/||T2|| : 3.6648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.582079 | | 2 3 | 2 1 | 65 | | -0.321007 | | 3 2 | 1 1 | 33 | | 0.582079 | | 3 2 | 2 1 | 34 | | -0.321007 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.015066 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.022918 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.020365 | | 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | -0.010624 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.015581 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011095 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.019356 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.014065 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.023391 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016625 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.019204 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.036535 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029758 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044103 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037139 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029849 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025911 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019685 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011808 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013668 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.017561 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016365 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.013170 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.017773 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.012452 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.021238 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.033302 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.016041 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035821 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.013655 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045181 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.043345 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012182 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017214 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032484 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.026419 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038763 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.032913 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.025972 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.022859 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.017996 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012068 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.016399 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.018456 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021835 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020884 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011482 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010589 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.015490 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014581 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011682 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.033302 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.016041 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.035821 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.013655 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.045181 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.019204 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.036535 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.029758 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.044103 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.037139 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029849 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025911 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.019685 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011808 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.013668 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.016399 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.018456 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.021835 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.020884 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.011482 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.010589 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.019356 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.014065 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.023391 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.017561 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.016365 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.013170 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.043345 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.012182 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.022918 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.020365 | | 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | -0.010624 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.015581 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.015066 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.016625 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.017214 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.032484 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.026419 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.038763 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.032913 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.025972 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.022859 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.017996 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.012068 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.017773 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.012452 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.021238 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.015490 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.014581 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.011682 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192946 Printed all double excitations greater than 0.010530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1913 % Double Excitation Contribution : 6.8087 % ||T1||/||T2|| : 3.6996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.585567 | | 2 3 | 2 1 | 65 | | 0.316870 | | 3 2 | 1 1 | 33 | | 0.585567 | | 3 2 | 2 1 | 34 | | -0.316870 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.015166 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.023074 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.020499 | | 4 1 1 1 | 10 5 1 2 | 10 61 | 23606 | -0.010691 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.015681 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.016854 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.013141 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.022526 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.016734 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.017064 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.035672 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.029611 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.044127 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.037333 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029992 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.026066 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.019806 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011880 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.013752 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.017185 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.016050 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.012959 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.016854 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.012124 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.020654 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.033563 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.016168 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.036096 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.013767 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045522 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.043653 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.012270 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.017064 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.032411 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.026472 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.038954 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.033173 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.026229 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.023072 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.018170 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.012175 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.016214 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.018254 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.021569 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.020611 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.011331 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.010451 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.015358 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014542 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011628 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.033563 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.016168 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.036096 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.013767 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.045522 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.017064 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.035672 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.029611 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.044127 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.037333 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029992 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.026066 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | 0.019806 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011880 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.013752 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.016214 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.018254 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.021569 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.020611 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.011331 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.010451 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.016854 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.013141 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.022526 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.017185 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.016050 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.012959 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.043653 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.012270 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.023074 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.020499 | | 3 2 2 2 | 14 6 1 1 | 46 118 | 29000 | 0.010691 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.015681 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.015166 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.016734 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.017064 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.032411 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.026472 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.038954 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.033173 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.026229 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.023072 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | 0.018170 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.012175 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.016854 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.012124 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.020654 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.015358 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014542 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.193071 Printed all double excitations greater than 0.010437 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 64 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3730412303 10.1509682436 2 0.4200757053 11.4308414144 3 0.4229778342 11.5098123598 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.373984989316099 @@ 4 2 -106.326950514299085 @@ 4 3 -106.324048385369451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2465 % Double Excitation Contribution (+/-): 0.8581 % / 1.8955 % ||T1||/||T2|| : 5.9428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.973665 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.041477 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.040798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4290 % Double Excitation Contribution (+/-): 0.8627 % / 1.7084 % ||T1||/||T2|| : 6.1559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.584362 | | 2 3 | 2 1 | 65 | | -0.339080 | | 3 2 | 1 1 | 33 | | 0.584362 | | 3 2 | 2 1 | 34 | | -0.339080 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007544 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010699 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011474 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.009560 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.010200 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007491 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.007805 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008585 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.006913 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011785 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.006939 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008327 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008331 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017549 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014626 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021892 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018569 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014967 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013000 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009882 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006861 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.009204 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008600 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006960 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.007744 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008228 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010645 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.014867 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.016649 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007280 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008014 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016128 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.017916 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.006681 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.006815 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.020783 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.022599 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.020192 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.021692 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007335 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.010947 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.015523 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011038 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.012955 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017094 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019220 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015296 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016453 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.012108 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.013025 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.010814 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011470 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.008675 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.009035 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.007040 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.008591 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.008213 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.009669 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010466 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011467 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.010226 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010977 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007597 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.008109 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007205 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007660 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.014867 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.016649 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007280 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.008014 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.016128 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.017916 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | -0.006681 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | 0.006815 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.020783 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.022599 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.008331 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.017549 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.014626 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.021892 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.018569 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014967 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.013000 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009882 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006861 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.007040 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.008591 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.008213 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.009669 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.010466 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.011467 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.010226 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.010977 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.008585 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.006913 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.011785 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.009204 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.008600 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.006960 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.008675 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.020192 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.021692 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.010699 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.011474 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.009560 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.010200 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.007491 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.007805 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.010947 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.011038 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.017094 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008228 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.010814 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007544 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.006939 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.008327 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.007335 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.015523 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.012955 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.019220 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.016453 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.013025 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.011470 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.009035 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.007744 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.010645 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.008109 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007660 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.015296 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.007597 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.012108 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.006414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3233 % Double Excitation Contribution (+/-): 0.8954 % / 1.7813 % ||T1||/||T2|| : 6.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.597610 | | 2 3 | 2 1 | 65 | | 0.324778 | | 3 2 | 1 1 | 33 | | 0.597610 | | 3 2 | 2 1 | 34 | | -0.324778 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (+) 23532 | 0.006577 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007739 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.010977 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.011774 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.009803 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.010461 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.007677 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.008000 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.009431 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.007028 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.011666 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.007115 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.008539 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.009732 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.018621 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.015222 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.022614 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.019091 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015374 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.013342 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.010140 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.007032 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.008917 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008350 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.006710 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.007837 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008328 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.010456 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.015299 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.017112 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007498 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.008246 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016606 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.018416 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (+) 23586 | -0.006872 | | 2 1 3 1 | 21 4 1 2 | 84 60 | (-) 23586 | 0.007024 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021382 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.023230 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.020725 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.022265 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007685 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.011585 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.016118 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.011581 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.013390 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.017831 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.019765 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.015911 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.016872 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.012532 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.013310 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.011169 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.011734 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.008978 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.009240 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.006781 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.008305 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.007949 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.009350 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.010110 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.011051 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.009837 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.010561 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.007554 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.007759 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007217 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007323 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.015299 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.017112 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007498 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.008246 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.016606 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.018416 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (+) 28980 | 0.006872 | | 4 2 1 2 | 10 6 2 1 | 26 118 | (-) 28980 | -0.007024 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.021382 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.023230 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.009732 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.018621 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.015222 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.022614 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.019091 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.015374 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.013342 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | -0.010140 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.007032 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.006781 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.008305 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.007949 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.009350 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.010110 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.011051 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.009837 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.010561 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.009431 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.007028 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.011666 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.008917 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008350 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.006710 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | -0.008978 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.020725 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.022265 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.010977 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.011774 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.009803 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.010461 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.007677 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.008000 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.011585 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.011581 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.017831 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008328 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.011169 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (+) 28926 | -0.006577 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007739 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.007115 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.008539 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.007685 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.016118 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.013390 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.019765 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.016872 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.013310 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.011734 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | -0.009240 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.007837 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.010456 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007759 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.007323 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.015911 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.007554 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.012532 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197305 Printed all double excitations greater than 0.006544 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -106.7470262196077755 Iter. 1: Coupled cluster CCSD energy : -106.7369961778390035 Iter. 2: Coupled cluster CCSD energy : -106.7395718688138260 Iter. 3: Coupled cluster CCSD energy : -106.7409284967104384 Iter. 4: Coupled cluster CCSD energy : -106.7407706265372695 Iter. 5: Coupled cluster CCSD energy : -106.7406789013166133 Iter. 6: Coupled cluster CCSD energy : -106.7406750920747527 Iter. 7: Coupled cluster CCSD energy : -106.7406697855125373 Iter. 8: Coupled cluster CCSD energy : -106.7406692687115282 Iter. 9: Coupled cluster CCSD energy : -106.7406711646440698 Iter. 10: Coupled cluster CCSD energy : -106.7406711581242860 CCSD energy converged to within 0.10D-07 is -106.740671158124 Final 2-norm of the CC vector function: 1.35085304D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4544367606 Total RSTAR energy: -106.7470262196 Total CCSD energy: -106.7406711581 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2288453755 6.2271994383 2 0.3096827752 8.4268969789 3 0.3448825218 9.3847308081 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.511825782590250 @@ 1 2 -106.430988382933563 @@ 1 3 -106.395788636321441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4821 % Double Excitation Contribution : 4.5179 % ||T1||/||T2|| : 4.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.699916 | | 1 1 | 3 2 | 59 | | -0.573866 | | 1 1 | 6 2 | 62 | | 0.200719 | | 1 1 | 7 2 | 63 | | -0.221270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.045300 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.046258 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.046657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5415 % Double Excitation Contribution : 4.4585 % ||T1||/||T2|| : 4.6292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.814794 | | 1 1 | 4 2 | 60 | | 0.441397 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.048824 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.056833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.195491 Printed all double excitations greater than 0.042230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7281 % Double Excitation Contribution : 4.2719 % ||T1||/||T2|| : 4.7338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.676197 | | 1 1 | 3 2 | 59 | | 0.595824 | | 1 1 | 6 2 | 62 | | -0.249539 | | 1 1 | 7 2 | 63 | | 0.234101 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.045938 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.041980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041337 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2185367473 5.9466873950 2 0.3043166403 8.2808770219 3 0.3433133722 9.3420320745 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.522134410816207 @@ 1 2 -106.436354517779861 @@ 1 3 -106.397357785953858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6098 % Double Excitation Contribution (+/-): 0.3824 % / 1.0078 % ||T1||/||T2|| : 8.4222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.687999 | | 1 1 | 3 2 | 59 | | -0.590808 | | 1 1 | 7 2 | 63 | | -0.269357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.005676 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006593 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (+) 3656 | -0.005089 | | 1 1 1 1 | 8 3 2 1 | 64 3 | (+) 2019 | 0.004775 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.005599 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.007577 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.006359 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.008684 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.007343 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005241 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | 0.005019 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.004861 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | 0.005570 | | 1 1 1 1 | 3 25 2 1 | 59 25 | (-) 1736 | -0.004818 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.005300 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.008052 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.015072 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.021707 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.005773 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.013078 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.012502 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006317 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007029 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010261 | | 1 1 1 1 | 33 1 2 2 | 89 57 | (-) 3973 | -0.005097 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.007420 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.011238 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.017846 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.010976 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.010639 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | 0.005049 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.006448 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008654 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.006296 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.005494 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.006882 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.005430 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.009230 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.011899 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.008000 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.009660 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.013005 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.016582 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.011620 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.014295 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.010372 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.013148 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.009345 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.011674 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.007553 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.009901 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.005381 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.005914 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.005126 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.007404 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.010318 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.006365 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.007959 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.010921 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.014671 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.009227 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.011706 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.009293 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.012011 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.007829 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.009979 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006091 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.008233 | | 2 1 2 1 | 15 3 1 2 | 127 59 | (-) 8060 | 0.004751 | | 2 1 2 1 | 17 3 1 2 | 129 59 | (-) 8315 | 0.004940 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.005127 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.006711 | | 2 1 2 1 | 7 7 1 2 | 119 63 | (-) 7084 | 0.004852 | | 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.005715 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.005430 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.009230 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.011899 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.008000 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.009660 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.013005 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.016582 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.011620 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.014295 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.010372 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.013148 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.009345 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.011674 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.007553 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.009901 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.005381 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.005914 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.005126 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.007404 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.010318 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.006365 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.007959 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.010921 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.014671 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.009227 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.011706 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.009293 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.012011 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.007829 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.009979 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006091 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.008233 | | 3 1 3 1 | 15 3 1 2 | 158 59 | (-) 12462 | 0.004751 | | 3 1 3 1 | 17 3 1 2 | 160 59 | (-) 12779 | 0.004940 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.005127 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.006711 | | 3 1 3 1 | 7 7 1 2 | 150 63 | (-) 11238 | 0.004852 | | 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.005715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.004716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5396 % Double Excitation Contribution (+/-): 0.3962 % / 1.0642 % ||T1||/||T2|| : 8.2143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.790628 | | 1 1 | 4 2 | 60 | | 0.460575 | | 1 1 | 6 2 | 62 | | 0.240189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.026534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4766 % Double Excitation Contribution (+/-): 0.4100 % / 1.1134 % ||T1||/||T2|| : 8.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.705176 | | 1 1 | 3 2 | 59 | | 0.580854 | | 1 1 | 6 2 | 62 | | -0.245099 | | 1 1 | 7 2 | 63 | | 0.249551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.005905 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.006757 | | 1 1 1 1 | 30 1 2 1 | 86 1 | (+) 3656 | -0.005202 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | 0.005498 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.008209 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | -0.006415 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009269 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | 0.007343 | | 1 1 1 1 | 1 15 2 1 | 57 15 | (-) 1611 | 0.005215 | | 1 1 1 1 | 1 23 2 1 | 57 23 | (-) 1619 | 0.005318 | | 1 1 1 1 | 1 24 2 1 | 57 24 | (-) 1620 | 0.005376 | | 1 1 1 1 | 1 25 2 1 | 57 25 | (-) 1621 | 0.005618 | | 1 1 1 1 | 1 31 2 1 | 57 31 | (-) 1627 | 0.005804 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.006357 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.022345 | | 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | -0.006044 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024205 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.024604 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.007346 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.014179 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.013168 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.007325 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.006501 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010879 | | 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.005022 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | -0.009501 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.011496 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | -0.018642 | | 1 1 1 1 | 16 3 2 2 | 72 59 | (-) 2615 | 0.005359 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | 0.011105 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | -0.010521 | | 1 1 1 1 | 24 3 2 2 | 80 59 | (-) 3219 | -0.005625 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | -0.005679 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | 0.008761 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | 0.008405 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | 0.007860 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | -0.007175 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.005608 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.010608 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.011850 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.009403 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.010614 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.014101 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.015884 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.013578 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.015848 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.009918 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.011843 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.010041 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.012022 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008579 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.010669 | | 2 1 2 1 | 15 1 1 2 | 127 57 | (-) 8058 | -0.005266 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (+) 8313 | -0.005281 | | 2 1 2 1 | 17 1 1 2 | 129 57 | (-) 8313 | -0.006318 | | 2 1 2 1 | 18 1 1 2 | 130 57 | (-) 8442 | -0.005222 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | 0.007941 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | 0.009860 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | -0.006873 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | -0.008339 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | -0.010443 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | -0.013632 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | -0.010088 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | -0.012373 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | -0.008152 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | -0.010693 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | -0.007866 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | -0.009906 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | -0.006497 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | -0.008509 | | 2 1 2 1 | 17 3 1 2 | 129 59 | (-) 8315 | -0.005101 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | 0.005981 | | 2 1 2 1 | 8 6 1 2 | 120 62 | (-) 7202 | 0.004956 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | -0.006150 | | 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | -0.005056 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.005608 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.010608 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.011850 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.009403 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.010614 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.014101 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.015884 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.013578 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.015848 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.009918 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.011843 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.010041 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.012022 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008579 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.010669 | | 3 1 3 1 | 15 1 1 2 | 158 57 | (-) 12460 | -0.005266 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (+) 12777 | -0.005281 | | 3 1 3 1 | 17 1 1 2 | 160 57 | (-) 12777 | -0.006318 | | 3 1 3 1 | 18 1 1 2 | 161 57 | (-) 12937 | -0.005222 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | 0.007941 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | 0.009860 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | -0.006873 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | -0.008339 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | -0.010443 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | -0.013632 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | -0.010088 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | -0.012373 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | -0.008152 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | -0.010693 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | -0.007866 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | -0.009906 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | -0.006497 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | -0.008509 | | 3 1 3 1 | 17 3 1 2 | 160 59 | (-) 12779 | -0.005101 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | 0.005981 | | 3 1 3 1 | 8 6 1 2 | 151 62 | (-) 11387 | 0.004956 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | -0.006150 | | 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | -0.005056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.004937 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3021878857 8.2229506618 2 0.3741601222 10.1814148411 3 0.3780013034 10.2859386991 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.438483272409599 @@ 2 2 -106.366511035930159 @@ 2 3 -106.362669854710518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6510 % Double Excitation Contribution : 4.3490 % ||T1||/||T2|| : 4.6897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.778144 | | 2 1 | 2 2 | 33 | | -0.522761 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.043906 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.052141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6914 % Double Excitation Contribution : 4.3086 % ||T1||/||T2|| : 4.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | -0.354993 | | 1 2 | 3 1 | 65 | | 0.292712 | | 2 1 | 1 2 | 32 | | 0.487720 | | 2 1 | 2 2 | 33 | | 0.627672 | | 2 1 | 4 2 | 35 | | -0.254744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.011252 | | 2 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.012758 | | 2 1 1 1 | 13 42 1 1 | 13 42 | 5507 | -0.008843 | | 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.015131 | | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.015169 | | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.021187 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.022447 | | 2 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.015883 | | 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.016768 | | 2 1 1 1 | 24 42 1 1 | 24 42 | 5518 | -0.015024 | | 2 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.008964 | | 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.016222 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.014937 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.021666 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.022397 | | 2 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.016105 | | 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.016831 | | 2 1 1 1 | 24 42 2 1 | 55 42 | 5549 | -0.015013 | | 2 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.008960 | | 2 1 1 1 | 2 43 1 1 | 2 43 | 5630 | -0.010165 | | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034909 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.041158 | | 2 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.011443 | | 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.023986 | | 2 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.023006 | | 2 1 1 1 | 20 43 1 1 | 20 43 | 5648 | -0.011900 | | 2 1 1 1 | 22 43 1 1 | 22 43 | 5650 | -0.011975 | | 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.018815 | | 2 1 1 1 | 29 43 1 1 | 29 43 | 5657 | -0.008671 | | 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.023798 | | 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.017672 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.030219 | | 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.026727 | | 2 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.023144 | | 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.021314 | | 2 1 1 1 | 2 46 1 1 | 2 46 | 6032 | 0.013815 | | 2 1 1 1 | 5 46 1 1 | 5 46 | 6035 | 0.009276 | | 2 1 1 1 | 6 46 1 1 | 6 46 | 6036 | 0.011149 | | 2 1 1 1 | 8 46 1 1 | 8 46 | 6038 | 0.008421 | | 2 1 1 1 | 2 46 2 1 | 33 46 | 6063 | 0.011868 | | 2 1 1 1 | 5 46 2 1 | 36 46 | 6066 | 0.008698 | | 2 1 1 1 | 6 46 2 1 | 37 46 | 6067 | 0.010088 | | 2 1 1 1 | 3 26 1 2 | 3 82 | 10857 | 0.018411 | | 2 1 1 1 | 8 26 1 2 | 8 82 | 10862 | -0.010958 | | 2 1 1 1 | 11 26 1 2 | 11 82 | 10865 | 0.009930 | | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | -0.014389 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | 0.012364 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | 0.021430 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | 0.017824 | | 2 1 1 1 | 23 26 2 2 | 54 82 | 10908 | 0.017488 | | 2 1 1 1 | 25 26 2 2 | 56 82 | 10910 | 0.014915 | | 2 1 1 1 | 27 26 2 2 | 58 82 | 10912 | 0.011096 | | 2 1 1 1 | 2 29 1 2 | 2 85 | 11258 | -0.012338 | | 2 1 1 1 | 4 29 1 2 | 4 85 | 11260 | -0.008941 | | 2 1 1 1 | 25 29 1 2 | 25 85 | 11281 | 0.009907 | | 2 1 1 1 | 27 29 1 2 | 27 85 | 11283 | -0.014282 | | 2 1 1 1 | 30 29 1 2 | 30 85 | 11286 | -0.010863 | | 2 1 1 1 | 31 29 1 2 | 31 85 | 11287 | -0.011862 | | 2 1 1 1 | 2 29 2 2 | 33 85 | 11289 | -0.009405 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.015807 | | 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.009387 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.017859 | | 1 1 2 1 | 34 41 1 1 | 96 41 | 5456 | -0.009900 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.027952 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.033785 | | 1 1 2 1 | 44 41 1 1 | 106 41 | 5466 | 0.010803 | | 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | 0.019578 | | 1 1 2 1 | 49 41 1 1 | 111 41 | 5471 | -0.018044 | | 1 1 2 1 | 52 41 1 1 | 114 41 | 5474 | -0.010529 | | 1 1 2 1 | 54 41 1 1 | 116 41 | 5476 | -0.008777 | | 1 1 2 1 | 56 41 1 1 | 118 41 | 5478 | 0.015180 | | 1 1 2 1 | 20 42 1 1 | 82 42 | 5576 | 0.014028 | | 1 1 2 1 | 26 42 1 1 | 88 42 | 5582 | -0.015930 | | 1 1 2 1 | 27 42 1 1 | 89 42 | 5583 | -0.009364 | | 1 1 2 1 | 35 42 1 1 | 97 42 | 5591 | -0.009175 | | 1 1 2 1 | 36 42 1 1 | 98 42 | 5592 | -0.008963 | | 1 1 2 1 | 37 42 1 1 | 99 42 | 5593 | -0.009935 | | 1 1 2 1 | 43 42 1 1 | 105 42 | 5599 | -0.009821 | | 1 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.018241 | | 1 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.009457 | | 1 1 2 1 | 7 43 1 1 | 69 43 | 5697 | -0.010793 | | 1 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009173 | | 1 1 2 1 | 22 43 1 1 | 84 43 | 5712 | -0.009697 | | 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | 0.020936 | | 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.017757 | | 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.028812 | | 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.026337 | | 1 1 2 1 | 29 43 1 1 | 91 43 | 5719 | -0.022393 | | 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.020883 | | 1 1 2 1 | 33 43 1 1 | 95 43 | 5723 | -0.018027 | | 1 1 2 1 | 36 43 1 1 | 98 43 | 5726 | -0.009370 | | 1 1 2 1 | 38 43 1 1 | 100 43 | 5728 | -0.010723 | | 1 1 2 1 | 39 43 1 1 | 101 43 | 5729 | -0.009082 | | 1 1 2 1 | 17 45 1 1 | 79 45 | 5975 | 0.008513 | | 1 1 2 1 | 21 45 1 1 | 83 45 | 5979 | 0.013049 | | 1 1 2 1 | 27 45 1 1 | 89 45 | 5985 | 0.014930 | | 1 1 2 1 | 32 45 1 1 | 94 45 | 5990 | -0.008682 | | 1 1 2 1 | 35 45 1 1 | 97 45 | 5993 | 0.009146 | | 1 1 2 1 | 20 25 1 2 | 82 81 | 10802 | 0.008573 | | 1 1 2 1 | 17 26 1 2 | 79 82 | 10933 | -0.012022 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | 0.009663 | | 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | 0.016932 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | 0.013947 | | 1 1 2 1 | 23 26 1 2 | 85 82 | 10939 | 0.013565 | | 1 1 2 1 | 25 26 1 2 | 87 82 | 10941 | 0.011500 | | 1 1 2 1 | 27 26 1 2 | 89 82 | 10943 | 0.008749 | | 1 1 2 1 | 9 28 1 2 | 71 84 | 11193 | 0.008708 | | 1 1 2 1 | 11 28 1 2 | 73 84 | 11195 | -0.009318 | | 1 1 2 1 | 15 28 1 2 | 77 84 | 11199 | -0.012978 | | 1 1 2 1 | 21 28 1 2 | 83 84 | 11205 | -0.014788 | | 1 1 2 1 | 26 28 1 2 | 88 84 | 11210 | 0.008987 | | 4 1 3 1 | 8 2 1 1 | 126 2 | 260 | -0.008471 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.018560 | | 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.010323 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.022911 | | 4 1 3 1 | 16 45 1 1 | 134 45 | 6030 | -0.012537 | | 4 1 3 1 | 7 25 1 2 | 125 81 | 10845 | -0.010418 | | 4 1 3 1 | 9 25 1 2 | 127 81 | 10847 | 0.011535 | | 4 1 3 1 | 13 25 1 2 | 131 81 | 10851 | 0.016290 | | 4 1 3 1 | 10 28 1 2 | 128 84 | 11250 | 0.011943 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | -0.010078 | | 4 1 3 1 | 12 28 1 2 | 130 84 | 11252 | -0.018421 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | -0.014244 | | 4 1 3 1 | 16 28 1 2 | 134 84 | 11256 | -0.015344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.008303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5073 % Double Excitation Contribution : 4.4927 % ||T1||/||T2|| : 4.6107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.603156 | | 1 2 | 3 1 | 65 | | -0.488647 | | 1 2 | 7 1 | 69 | | -0.197116 | | 2 1 | 1 2 | 32 | | 0.269376 | | 2 1 | 2 2 | 33 | | 0.396645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.011210 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.012438 | | 2 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.008529 | | 2 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.009289 | | 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.008981 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.011968 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.012470 | | 2 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.008845 | | 2 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.009342 | | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.023418 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.026333 | | 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.015295 | | 2 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.014611 | | 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011766 | | 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.016210 | | 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.011068 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.020074 | | 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.016647 | | 2 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.014980 | | 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.013287 | | 2 1 1 1 | 2 46 1 1 | 2 46 | 6032 | 0.009215 | | 2 1 1 1 | 3 26 1 2 | 3 82 | 10857 | -0.030810 | | 2 1 1 1 | 8 26 1 2 | 8 82 | 10862 | 0.018355 | | 2 1 1 1 | 11 26 1 2 | 11 82 | 10865 | -0.016671 | | 2 1 1 1 | 16 26 1 2 | 16 82 | 10870 | -0.009992 | | 2 1 1 1 | 18 26 1 2 | 18 82 | 10872 | 0.013025 | | 2 1 1 1 | 23 26 1 2 | 23 82 | 10877 | -0.008499 | | 2 1 1 1 | 16 26 2 2 | 47 82 | 10901 | -0.011540 | | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.027084 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.020725 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.037298 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.030385 | | 2 1 1 1 | 23 26 2 2 | 54 82 | 10908 | -0.029860 | | 2 1 1 1 | 25 26 2 2 | 56 82 | 10910 | -0.025392 | | 2 1 1 1 | 27 26 2 2 | 58 82 | 10912 | -0.018864 | | 2 1 1 1 | 30 26 2 2 | 61 82 | 10915 | -0.012354 | | 2 1 1 1 | 22 28 1 2 | 22 84 | 11144 | -0.010322 | | 2 1 1 1 | 28 28 1 2 | 28 84 | 11150 | 0.011726 | | 2 1 1 1 | 2 29 1 2 | 2 85 | 11258 | 0.020663 | | 2 1 1 1 | 4 29 1 2 | 4 85 | 11260 | 0.014933 | | 2 1 1 1 | 7 29 1 2 | 7 85 | 11263 | 0.010202 | | 2 1 1 1 | 9 29 1 2 | 9 85 | 11265 | 0.010782 | | 2 1 1 1 | 25 29 1 2 | 25 85 | 11281 | -0.016462 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.012621 | | 2 1 1 1 | 27 29 1 2 | 27 85 | 11283 | 0.023738 | | 2 1 1 1 | 30 29 1 2 | 30 85 | 11286 | 0.018085 | | 2 1 1 1 | 31 29 1 2 | 31 85 | 11287 | 0.019717 | | 2 1 1 1 | 2 29 2 2 | 33 85 | 11289 | 0.015631 | | 2 1 1 1 | 4 29 2 2 | 35 85 | 11291 | 0.011482 | | 2 1 1 1 | 20 34 1 2 | 20 90 | 11946 | -0.011282 | | 2 1 1 1 | 22 34 1 2 | 22 90 | 11948 | 0.014270 | | 2 1 1 1 | 25 34 1 2 | 25 90 | 11951 | 0.009261 | | 2 1 1 1 | 26 34 1 2 | 26 90 | 11952 | 0.011356 | | 2 1 1 1 | 22 34 2 2 | 53 90 | 11979 | 0.009248 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.014840 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.018564 | | 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | 0.010780 | | 1 1 2 1 | 49 41 1 1 | 111 41 | 5471 | -0.009937 | | 1 1 2 1 | 20 42 1 1 | 82 42 | 5576 | 0.008956 | | 1 1 2 1 | 26 42 1 1 | 88 42 | 5582 | -0.010136 | | 1 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011482 | | 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | 0.013170 | | 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.011180 | | 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.018131 | | 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.016565 | | 1 1 2 1 | 29 43 1 1 | 91 43 | 5719 | -0.014131 | | 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.013132 | | 1 1 2 1 | 33 43 1 1 | 95 43 | 5723 | -0.011319 | | 1 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.009161 | | 1 1 2 1 | 17 45 1 1 | 79 45 | 5975 | 0.009410 | | 1 1 2 1 | 21 45 1 1 | 83 45 | 5979 | 0.009148 | | 1 1 2 1 | 27 45 1 1 | 89 45 | 5985 | 0.008653 | | 1 1 2 1 | 14 25 1 2 | 76 81 | 10796 | 0.012881 | | 1 1 2 1 | 20 25 1 2 | 82 81 | 10802 | -0.014589 | | 1 1 2 1 | 30 25 1 2 | 92 81 | 10812 | -0.008529 | | 1 1 2 1 | 1 26 1 2 | 63 82 | 10917 | -0.013688 | | 1 1 2 1 | 16 26 1 2 | 78 82 | 10932 | -0.009301 | | 1 1 2 1 | 17 26 1 2 | 79 82 | 10933 | 0.020356 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.016389 | | 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | -0.028658 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.023668 | | 1 1 2 1 | 23 26 1 2 | 85 82 | 10939 | -0.022937 | | 1 1 2 1 | 25 26 1 2 | 87 82 | 10941 | -0.019481 | | 1 1 2 1 | 27 26 1 2 | 89 82 | 10943 | -0.014840 | | 1 1 2 1 | 30 26 1 2 | 92 82 | 10946 | -0.009435 | | 1 1 2 1 | 32 26 1 2 | 94 82 | 10948 | -0.010419 | | 1 1 2 1 | 9 28 1 2 | 71 84 | 11193 | -0.016292 | | 1 1 2 1 | 11 28 1 2 | 73 84 | 11195 | 0.019413 | | 1 1 2 1 | 15 28 1 2 | 77 84 | 11199 | 0.023617 | | 1 1 2 1 | 21 28 1 2 | 83 84 | 11205 | 0.024067 | | 1 1 2 1 | 26 28 1 2 | 88 84 | 11210 | -0.014625 | | 1 1 2 1 | 29 28 1 2 | 91 84 | 11213 | 0.013469 | | 1 1 2 1 | 34 28 1 2 | 96 84 | 11218 | 0.008927 | | 1 1 2 1 | 36 28 1 2 | 98 84 | 11220 | -0.010242 | | 1 1 2 1 | 54 32 1 2 | 116 88 | 11774 | -0.011468 | | 1 1 2 1 | 35 33 1 2 | 97 89 | 11889 | -0.009309 | | 1 1 2 1 | 37 33 1 2 | 99 89 | 11891 | 0.010524 | | 1 1 2 1 | 41 33 1 2 | 103 89 | 11895 | 0.010288 | | 1 1 2 1 | 47 33 1 2 | 109 89 | 11901 | 0.008883 | | 1 1 2 1 | 40 36 1 2 | 102 92 | 12296 | -0.008934 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.015807 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.017713 | | 4 1 3 1 | 16 45 1 1 | 134 45 | 6030 | -0.008655 | | 4 1 3 1 | 7 25 1 2 | 125 81 | 10845 | 0.018901 | | 4 1 3 1 | 9 25 1 2 | 127 81 | 10847 | -0.022322 | | 4 1 3 1 | 13 25 1 2 | 131 81 | 10851 | -0.029019 | | 4 1 3 1 | 9 28 1 2 | 127 84 | 11249 | 0.009429 | | 4 1 3 1 | 10 28 1 2 | 128 84 | 11250 | -0.023216 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.016460 | | 4 1 3 1 | 12 28 1 2 | 130 84 | 11252 | 0.031836 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.023907 | | 4 1 3 1 | 16 28 1 2 | 134 84 | 11256 | 0.025810 | | 4 1 3 1 | 2 32 1 2 | 120 88 | 11778 | -0.009997 | | 1 2 2 2 | 55 5 1 1 | 117 117 | 15661 | -0.010791 | | 4 2 3 2 | 1 5 1 1 | 119 117 | 15663 | 0.008759 | | 1 3 2 3 | 21 21 1 1 | 83 164 | 21925 | 0.010791 | | 1 3 2 3 | 23 21 1 1 | 85 164 | 21927 | -0.008759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.008478 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3000461200 8.1646702522 2 0.3708518465 10.0913920795 3 0.3740733086 10.1790525236 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.440625038116252 @@ 2 2 -106.369819311646395 @@ 2 3 -106.366597849501304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5465 % Double Excitation Contribution (+/-): 0.3721 % / 1.0814 % ||T1||/||T2|| : 8.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.774435 | | 2 1 | 2 2 | 33 | | -0.542314 | | 2 1 | 4 2 | 35 | | 0.209769 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.025971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.3448 % / 1.0533 % ||T1||/||T2|| : 8.3980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.640850 | | 1 2 | 3 1 | 65 | | -0.538736 | | 1 2 | 7 1 | 69 | | -0.238974 | | 2 1 | 1 2 | 32 | | -0.217098 | | 2 1 | 2 2 | 33 | | -0.264061 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.004895 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.004733 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.004949 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.004844 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.004986 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.007995 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008768 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005118 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.004834 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.006498 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.005109 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.005544 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.004925 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.016346 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.009748 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.008886 | | 2 1 1 1 | 16 26 1 2 | 16 82 | (-) 10870 | 0.005304 | | 2 1 1 1 | 18 26 1 2 | 18 82 | (-) 10872 | -0.006950 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.005470 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.012792 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.010536 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.018319 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.015702 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.015179 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.013188 | | 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.009779 | | 2 1 1 1 | 30 26 2 2 | 61 82 | (-) 10915 | 0.006577 | | 2 1 1 1 | 22 28 1 2 | 22 84 | (-) 11144 | 0.005755 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006503 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010918 | | 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.007869 | | 2 1 1 1 | 7 29 1 2 | 7 85 | (-) 11263 | -0.005634 | | 2 1 1 1 | 9 29 1 2 | 9 85 | (-) 11265 | -0.005834 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.006824 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.009303 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.005625 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.007068 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.010199 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.013346 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.008066 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.010107 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.008773 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.011035 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.006971 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.008730 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (+) 11291 | 0.005161 | | 2 1 1 1 | 4 29 2 2 | 35 85 | (-) 11291 | -0.006418 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.004837 | | 2 1 1 1 | 13 33 1 2 | 13 89 | (-) 11805 | 0.004795 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.006144 | | 2 1 1 1 | 25 34 1 2 | 25 90 | (-) 11951 | -0.004879 | | 2 1 1 1 | 26 34 1 2 | 26 90 | (-) 11952 | -0.005570 | | 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | -0.005798 | | 2 1 1 1 | 26 34 2 2 | 57 90 | (-) 11983 | -0.004993 | | 2 1 1 1 | 22 42 2 2 | 53 98 | (+) 13051 | 0.005565 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.008225 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.006750 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.005910 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.007453 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.004993 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.006026 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.005520 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.006879 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.007773 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.007188 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.005021 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.008715 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.010982 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.007294 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.008778 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.012417 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.015428 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.010466 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.012653 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.010017 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.012332 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.008514 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.010429 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.006581 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.007935 | | 1 1 2 1 | 30 26 1 2 | 92 82 | (-) 10946 | 0.005046 | | 1 1 2 1 | 32 26 1 2 | 94 82 | (-) 10948 | 0.005563 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.006685 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.008749 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.012232 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.013280 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.008070 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007467 | | 1 1 2 1 | 34 28 1 2 | 96 84 | (-) 11218 | -0.004891 | | 1 1 2 1 | 36 28 1 2 | 98 84 | (-) 11220 | 0.005702 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.010213 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.007406 | | 1 1 2 1 | 41 33 1 2 | 103 89 | (-) 11895 | -0.004795 | | 1 1 2 1 | 47 33 1 2 | 109 89 | (-) 11901 | -0.005427 | | 1 1 2 1 | 19 34 1 2 | 81 90 | (+) 12007 | -0.004953 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.013713 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.010912 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.005815 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.006269 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.008209 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.010297 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.014756 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.010438 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.008414 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.015245 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.012559 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.013099 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.007592 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006295 | | 2 2 1 2 | 22 2 2 1 | 53 114 | (+) 15195 | 0.004771 | | 2 2 1 2 | 1 5 1 1 | 1 117 | (+) 15545 | 0.004772 | | 1 2 2 2 | 55 5 1 1 | 117 117 | (-) 15661 | -0.005726 | | 4 2 3 2 | 15 4 1 1 | 133 116 | (+) 15543 | -0.005947 | | 4 2 3 2 | 1 5 1 1 | 119 117 | (-) 15663 | 0.004825 | | 1 3 2 3 | 21 21 1 1 | 83 164 | (-) 21925 | 0.005726 | | 1 3 2 3 | 23 21 1 1 | 85 164 | (-) 21927 | -0.004825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.004730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5312 % Double Excitation Contribution (+/-): 0.3890 % / 1.0798 % ||T1||/||T2|| : 8.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.253471 | | 1 2 | 3 1 | 65 | | -0.209946 | | 2 1 | 1 2 | 32 | | 0.544206 | | 2 1 | 2 2 | 33 | | 0.685118 | | 2 1 | 4 2 | 35 | | -0.281412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006262 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005248 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007108 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.012429 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.009821 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.006959 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.008340 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.011801 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.012407 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.010818 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.012575 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.007271 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.009045 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.007675 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009411 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.006679 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008419 | | 2 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005052 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.007801 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.009029 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.007248 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.008320 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.010112 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.012058 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.010626 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.012484 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.007109 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.008954 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007706 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009381 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006670 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008380 | | 2 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005024 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005994 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.018745 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.022564 | | 2 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.006174 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013236 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.012509 | | 2 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.006566 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006679 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.010230 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.006564 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.009856 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.009086 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009905 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.009498 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015225 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.011884 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.014426 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.009626 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012256 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.009519 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011507 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.005784 | | 2 1 1 1 | 5 46 1 1 | 5 46 | (-) 6035 | -0.004849 | | 2 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.005649 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.005382 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.006656 | | 2 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.005663 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.006596 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.006928 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.006184 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.005900 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.005188 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.005246 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.008811 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.005109 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.010237 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.005293 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.015705 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.018763 | | 1 1 2 1 | 44 41 1 1 | 106 41 | (-) 5466 | -0.006039 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.010862 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.010059 | | 1 1 2 1 | 52 41 1 1 | 114 41 | (-) 5474 | 0.005829 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.008479 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.005555 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.007680 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | -0.006413 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.008705 | | 1 1 2 1 | 27 42 1 1 | 89 42 | (-) 5583 | 0.005135 | | 1 1 2 1 | 35 42 1 1 | 97 42 | (-) 5591 | 0.005006 | | 1 1 2 1 | 36 42 1 1 | 98 42 | (-) 5592 | 0.004920 | | 1 1 2 1 | 37 42 1 1 | 99 42 | (-) 5593 | 0.005439 | | 1 1 2 1 | 42 42 1 1 | 104 42 | (+) 5598 | 0.005086 | | 1 1 2 1 | 43 42 1 1 | 105 42 | (-) 5599 | 0.005379 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.007821 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.009862 | | 1 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005091 | | 1 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005785 | | 1 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.004999 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.005310 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.009723 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.011480 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.008289 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.009710 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.013176 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.015801 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.011953 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.014381 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.010021 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.012300 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009319 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011412 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.007690 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.009824 | | 1 1 2 1 | 36 43 1 1 | 98 43 | (-) 5726 | 0.005145 | | 1 1 2 1 | 38 43 1 1 | 100 43 | (-) 5728 | 0.005799 | | 1 1 2 1 | 39 43 1 1 | 101 43 | (-) 5729 | 0.004994 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.006788 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.008292 | | 1 1 2 1 | 32 45 1 1 | 94 45 | (-) 5990 | 0.005028 | | 1 1 2 1 | 35 45 1 1 | 97 45 | (-) 5993 | -0.004881 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.004947 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.006125 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.005017 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.004893 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.005367 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.005303 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.010043 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | 0.005770 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.011925 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.005369 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.005551 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.004856 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.004991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.004848 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3021878857 8.2229506618 2 0.3741601222 10.1814148411 3 0.3780013034 10.2859386991 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.438483272409599 @@ 3 2 -106.366511035930174 @@ 3 3 -106.362669854710532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6510 % Double Excitation Contribution : 4.3490 % ||T1||/||T2|| : 4.6897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.778144 | | 3 1 | 2 2 | 33 | | -0.522761 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.043906 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.052141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9399 Printed all single excitations greater than 0.195603 Printed all double excitations greater than 0.041709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6914 % Double Excitation Contribution : 4.3086 % ||T1||/||T2|| : 4.7127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | -0.354993 | | 1 3 | 3 1 | 81 | | 0.292712 | | 3 1 | 1 2 | 32 | | 0.487720 | | 3 1 | 2 2 | 33 | | 0.627672 | | 3 1 | 4 2 | 35 | | -0.254744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | 5402 | 0.011252 | | 3 1 1 1 | 17 41 2 1 | 48 41 | 5408 | -0.012758 | | 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.016222 | | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.014937 | | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.021666 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.022397 | | 3 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.016105 | | 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.016831 | | 3 1 1 1 | 24 42 1 1 | 24 42 | 5518 | -0.015013 | | 3 1 1 1 | 29 42 1 1 | 29 42 | 5523 | -0.008960 | | 3 1 1 1 | 13 42 2 1 | 44 42 | 5538 | -0.008843 | | 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.015131 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.015169 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.021187 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.022447 | | 3 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.015883 | | 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.016768 | | 3 1 1 1 | 24 42 2 1 | 55 42 | 5549 | -0.015024 | | 3 1 1 1 | 29 42 2 1 | 60 42 | 5554 | -0.008964 | | 3 1 1 1 | 2 43 1 1 | 2 43 | 5630 | -0.010165 | | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034909 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.041158 | | 3 1 1 1 | 12 43 1 1 | 12 43 | 5640 | 0.011443 | | 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.023986 | | 3 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.023006 | | 3 1 1 1 | 20 43 1 1 | 20 43 | 5648 | -0.011900 | | 3 1 1 1 | 22 43 1 1 | 22 43 | 5650 | -0.011975 | | 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.018815 | | 3 1 1 1 | 29 43 1 1 | 29 43 | 5657 | -0.008671 | | 3 1 1 1 | 22 43 2 1 | 53 43 | 5681 | -0.009697 | | 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.020936 | | 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.017757 | | 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.028812 | | 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.026337 | | 3 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.022393 | | 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.020883 | | 3 1 1 1 | 2 46 1 1 | 2 46 | 6032 | 0.011868 | | 3 1 1 1 | 5 46 1 1 | 5 46 | 6035 | 0.008698 | | 3 1 1 1 | 6 46 1 1 | 6 46 | 6036 | 0.010088 | | 3 1 1 1 | 31 46 1 1 | 31 46 | 6061 | -0.012537 | | 3 1 1 1 | 2 46 2 1 | 33 46 | 6063 | 0.013815 | | 3 1 1 1 | 5 46 2 1 | 36 46 | 6066 | 0.009276 | | 3 1 1 1 | 6 46 2 1 | 37 46 | 6067 | 0.011149 | | 3 1 1 1 | 8 46 2 1 | 39 46 | 6069 | 0.008421 | | 3 1 1 1 | 21 46 2 2 | 52 102 | 13586 | 0.008573 | | 3 1 1 1 | 18 47 1 2 | 18 103 | 13686 | -0.012022 | | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | 0.009663 | | 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | 0.016932 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | 0.013947 | | 3 1 1 1 | 24 47 1 2 | 24 103 | 13692 | 0.013565 | | 3 1 1 1 | 26 47 1 2 | 26 103 | 13694 | 0.011500 | | 3 1 1 1 | 28 47 1 2 | 28 103 | 13696 | 0.008749 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | -0.014389 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | 0.012364 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | 0.021430 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | 0.017824 | | 3 1 1 1 | 24 47 2 2 | 55 103 | 13723 | 0.017488 | | 3 1 1 1 | 26 47 2 2 | 57 103 | 13725 | 0.014915 | | 3 1 1 1 | 28 47 2 2 | 59 103 | 13727 | 0.011096 | | 3 1 1 1 | 10 49 2 2 | 41 105 | 13977 | 0.008708 | | 3 1 1 1 | 12 49 2 2 | 43 105 | 13979 | -0.009318 | | 3 1 1 1 | 16 49 2 2 | 47 105 | 13983 | -0.012978 | | 3 1 1 1 | 22 49 2 2 | 53 105 | 13989 | -0.014788 | | 3 1 1 1 | 27 49 2 2 | 58 105 | 13994 | 0.008987 | | 3 1 1 1 | 1 50 1 2 | 1 106 | 14071 | -0.015344 | | 3 1 1 1 | 3 50 1 2 | 3 106 | 14073 | -0.012338 | | 3 1 1 1 | 5 50 1 2 | 5 106 | 14075 | -0.008941 | | 4 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.018027 | | 4 1 2 1 | 5 43 1 1 | 67 43 | 5695 | -0.009370 | | 4 1 2 1 | 7 43 1 1 | 69 43 | 5697 | -0.010723 | | 4 1 2 1 | 8 43 1 1 | 70 43 | 5698 | -0.009082 | | 1 1 3 1 | 48 2 1 1 | 126 2 | 260 | -0.008471 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.015807 | | 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.009387 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.017859 | | 1 1 3 1 | 18 41 1 1 | 96 41 | 5456 | -0.009900 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.027952 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.033785 | | 1 1 3 1 | 28 41 1 1 | 106 41 | 5466 | 0.010803 | | 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | 0.019578 | | 1 1 3 1 | 33 41 1 1 | 111 41 | 5471 | -0.018044 | | 1 1 3 1 | 36 41 1 1 | 114 41 | 5474 | -0.010529 | | 1 1 3 1 | 38 41 1 1 | 116 41 | 5476 | -0.008777 | | 1 1 3 1 | 40 41 1 1 | 118 41 | 5478 | 0.015180 | | 1 1 3 1 | 4 42 1 1 | 82 42 | 5576 | 0.014028 | | 1 1 3 1 | 10 42 1 1 | 88 42 | 5582 | -0.015930 | | 1 1 3 1 | 11 42 1 1 | 89 42 | 5583 | -0.009364 | | 1 1 3 1 | 19 42 1 1 | 97 42 | 5591 | -0.009175 | | 1 1 3 1 | 20 42 1 1 | 98 42 | 5592 | -0.008963 | | 1 1 3 1 | 21 42 1 1 | 99 42 | 5593 | -0.009935 | | 1 1 3 1 | 27 42 1 1 | 105 42 | 5599 | -0.009821 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.018560 | | 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.010323 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.022911 | | 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | 0.023798 | | 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.017672 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.030219 | | 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.026727 | | 1 1 3 1 | 13 43 1 1 | 91 43 | 5719 | -0.023144 | | 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.021314 | | 1 1 3 1 | 17 43 1 1 | 95 43 | 5723 | -0.018241 | | 1 1 3 1 | 20 43 1 1 | 98 43 | 5726 | -0.009457 | | 1 1 3 1 | 22 43 1 1 | 100 43 | 5728 | -0.010793 | | 1 1 3 1 | 23 43 1 1 | 101 43 | 5729 | -0.009173 | | 1 1 3 1 | 1 45 1 1 | 79 45 | 5975 | 0.008513 | | 1 1 3 1 | 5 45 1 1 | 83 45 | 5979 | 0.013049 | | 1 1 3 1 | 11 45 1 1 | 89 45 | 5985 | 0.014930 | | 1 1 3 1 | 16 45 1 1 | 94 45 | 5990 | -0.008682 | | 1 1 3 1 | 19 45 1 1 | 97 45 | 5993 | 0.009146 | | 1 1 3 1 | 17 46 1 2 | 95 102 | 13629 | -0.010418 | | 1 1 3 1 | 19 46 1 2 | 97 102 | 13631 | 0.011535 | | 1 1 3 1 | 23 46 1 2 | 101 102 | 13635 | 0.016290 | | 1 1 3 1 | 29 46 1 2 | 107 102 | 13641 | 0.018411 | | 1 1 3 1 | 34 46 1 2 | 112 102 | 13646 | -0.010958 | | 1 1 3 1 | 37 46 1 2 | 115 102 | 13649 | 0.009930 | | 1 1 3 1 | 20 49 1 2 | 98 105 | 14034 | 0.009907 | | 1 1 3 1 | 22 49 1 2 | 100 105 | 14036 | -0.014282 | | 1 1 3 1 | 25 49 1 2 | 103 105 | 14039 | -0.010863 | | 1 1 3 1 | 26 49 1 2 | 104 105 | 14040 | -0.011862 | | 1 1 3 1 | 28 49 1 2 | 106 105 | 14042 | -0.009405 | | 1 1 3 1 | 51 49 1 2 | 129 105 | 14065 | 0.011943 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | -0.010078 | | 1 1 3 1 | 53 49 1 2 | 131 105 | 14067 | -0.018421 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | -0.014244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.008303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5073 % Double Excitation Contribution : 4.4927 % ||T1||/||T2|| : 4.6107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.603156 | | 1 3 | 3 1 | 81 | | -0.488647 | | 1 3 | 7 1 | 85 | | -0.197116 | | 3 1 | 1 2 | 32 | | 0.269376 | | 3 1 | 2 2 | 33 | | 0.396645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.008981 | | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.011968 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.012470 | | 3 1 1 1 | 20 42 1 1 | 20 42 | 5514 | -0.008845 | | 3 1 1 1 | 22 42 1 1 | 22 42 | 5516 | -0.009342 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.011210 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.012438 | | 3 1 1 1 | 20 42 2 1 | 51 42 | 5545 | -0.008529 | | 3 1 1 1 | 22 42 2 1 | 53 42 | 5547 | -0.009289 | | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.023418 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.026333 | | 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.015295 | | 3 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.014611 | | 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011766 | | 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.013170 | | 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.011180 | | 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.018131 | | 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.016565 | | 3 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.014131 | | 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.013132 | | 3 1 1 1 | 31 46 1 1 | 31 46 | 6061 | -0.008655 | | 3 1 1 1 | 2 46 2 1 | 33 46 | 6063 | 0.009215 | | 3 1 1 1 | 15 46 2 2 | 46 102 | 13580 | 0.012881 | | 3 1 1 1 | 21 46 2 2 | 52 102 | 13586 | -0.014589 | | 3 1 1 1 | 31 46 2 2 | 62 102 | 13596 | -0.008529 | | 3 1 1 1 | 17 47 1 2 | 17 103 | 13685 | -0.009301 | | 3 1 1 1 | 18 47 1 2 | 18 103 | 13686 | 0.020356 | | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.016389 | | 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | -0.028658 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.023668 | | 3 1 1 1 | 24 47 1 2 | 24 103 | 13692 | -0.022937 | | 3 1 1 1 | 26 47 1 2 | 26 103 | 13694 | -0.019481 | | 3 1 1 1 | 28 47 1 2 | 28 103 | 13696 | -0.014840 | | 3 1 1 1 | 31 47 1 2 | 31 103 | 13699 | -0.009435 | | 3 1 1 1 | 2 47 2 2 | 33 103 | 13701 | -0.010419 | | 3 1 1 1 | 17 47 2 2 | 48 103 | 13716 | -0.011540 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.027084 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.020725 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.037298 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.030385 | | 3 1 1 1 | 24 47 2 2 | 55 103 | 13723 | -0.029860 | | 3 1 1 1 | 26 47 2 2 | 57 103 | 13725 | -0.025392 | | 3 1 1 1 | 28 47 2 2 | 59 103 | 13727 | -0.018864 | | 3 1 1 1 | 31 47 2 2 | 62 103 | 13730 | -0.012354 | | 3 1 1 1 | 10 49 2 2 | 41 105 | 13977 | -0.016292 | | 3 1 1 1 | 12 49 2 2 | 43 105 | 13979 | 0.019413 | | 3 1 1 1 | 16 49 2 2 | 47 105 | 13983 | 0.023617 | | 3 1 1 1 | 22 49 2 2 | 53 105 | 13989 | 0.024067 | | 3 1 1 1 | 27 49 2 2 | 58 105 | 13994 | -0.014625 | | 3 1 1 1 | 30 49 2 2 | 61 105 | 13997 | 0.013469 | | 3 1 1 1 | 1 50 1 2 | 1 106 | 14071 | 0.025810 | | 3 1 1 1 | 3 50 1 2 | 3 106 | 14073 | 0.020663 | | 3 1 1 1 | 5 50 1 2 | 5 106 | 14075 | 0.014933 | | 3 1 1 1 | 8 50 1 2 | 8 106 | 14078 | 0.010202 | | 3 1 1 1 | 10 50 1 2 | 10 106 | 14080 | 0.010782 | | 3 1 1 1 | 21 55 1 2 | 21 111 | 14761 | -0.011282 | | 3 1 1 1 | 23 55 1 2 | 23 111 | 14763 | 0.014270 | | 3 1 1 1 | 26 55 1 2 | 26 111 | 14766 | 0.009261 | | 3 1 1 1 | 27 55 1 2 | 27 111 | 14767 | 0.011356 | | 4 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011319 | | 4 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.009161 | | 4 1 2 1 | 2 47 1 2 | 64 103 | 13732 | -0.013688 | | 4 1 2 1 | 4 49 1 2 | 66 105 | 14002 | 0.008927 | | 4 1 2 1 | 6 49 1 2 | 68 105 | 14004 | -0.010242 | | 4 1 2 1 | 5 54 1 2 | 67 110 | 14673 | -0.009309 | | 4 1 2 1 | 7 54 1 2 | 69 110 | 14675 | 0.010524 | | 4 1 2 1 | 11 54 1 2 | 73 110 | 14679 | 0.010288 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.014840 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.018564 | | 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | 0.010780 | | 1 1 3 1 | 33 41 1 1 | 111 41 | 5471 | -0.009937 | | 1 1 3 1 | 4 42 1 1 | 82 42 | 5576 | 0.008956 | | 1 1 3 1 | 10 42 1 1 | 88 42 | 5582 | -0.010136 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.015807 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.017713 | | 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | 0.016210 | | 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.011068 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.020074 | | 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.016647 | | 1 1 3 1 | 13 43 1 1 | 91 43 | 5719 | -0.014980 | | 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.013287 | | 1 1 3 1 | 17 43 1 1 | 95 43 | 5723 | -0.011482 | | 1 1 3 1 | 1 45 1 1 | 79 45 | 5975 | 0.009410 | | 1 1 3 1 | 5 45 1 1 | 83 45 | 5979 | 0.009148 | | 1 1 3 1 | 11 45 1 1 | 89 45 | 5985 | 0.008653 | | 1 1 3 1 | 43 35 1 2 | 121 91 | 12181 | 0.010791 | | 1 1 3 1 | 45 35 1 2 | 123 91 | 12183 | -0.008759 | | 1 1 3 1 | 17 46 1 2 | 95 102 | 13629 | 0.018901 | | 1 1 3 1 | 19 46 1 2 | 97 102 | 13631 | -0.022322 | | 1 1 3 1 | 23 46 1 2 | 101 102 | 13635 | -0.029019 | | 1 1 3 1 | 29 46 1 2 | 107 102 | 13641 | -0.030810 | | 1 1 3 1 | 34 46 1 2 | 112 102 | 13646 | 0.018355 | | 1 1 3 1 | 37 46 1 2 | 115 102 | 13649 | -0.016671 | | 1 1 3 1 | 42 46 1 2 | 120 102 | 13654 | -0.009992 | | 1 1 3 1 | 44 46 1 2 | 122 102 | 13656 | 0.013025 | | 1 1 3 1 | 49 46 1 2 | 127 102 | 13661 | -0.008499 | | 1 1 3 1 | 48 48 1 2 | 126 104 | 13928 | -0.010322 | | 1 1 3 1 | 54 48 1 2 | 132 104 | 13934 | 0.011726 | | 1 1 3 1 | 20 49 1 2 | 98 105 | 14034 | -0.016462 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.012621 | | 1 1 3 1 | 22 49 1 2 | 100 105 | 14036 | 0.023738 | | 1 1 3 1 | 25 49 1 2 | 103 105 | 14039 | 0.018085 | | 1 1 3 1 | 26 49 1 2 | 104 105 | 14040 | 0.019717 | | 1 1 3 1 | 28 49 1 2 | 106 105 | 14042 | 0.015631 | | 1 1 3 1 | 30 49 1 2 | 108 105 | 14044 | 0.011482 | | 1 1 3 1 | 50 49 1 2 | 128 105 | 14064 | 0.009429 | | 1 1 3 1 | 51 49 1 2 | 129 105 | 14065 | -0.023216 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.016460 | | 1 1 3 1 | 53 49 1 2 | 131 105 | 14067 | 0.031836 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.023907 | | 1 1 3 1 | 39 53 1 2 | 117 109 | 14589 | -0.011468 | | 1 1 3 1 | 43 53 1 2 | 121 109 | 14593 | -0.009997 | | 1 1 3 1 | 1 54 1 2 | 79 110 | 14685 | 0.008883 | | 1 1 3 1 | 48 54 1 2 | 126 110 | 14732 | 0.009248 | | 1 2 3 2 | 25 1 1 1 | 103 113 | 15111 | -0.008934 | | 1 2 3 2 | 9 26 1 1 | 87 138 | 18445 | 0.010791 | | 1 2 3 2 | 11 26 1 1 | 89 138 | 18447 | -0.008759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.195456 Printed all double excitations greater than 0.008478 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3000461200 8.1646702522 2 0.3708518465 10.0913920795 3 0.3740733086 10.1790525236 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.440625038116252 @@ 3 2 -106.369819311646424 @@ 3 3 -106.366597849501318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5465 % Double Excitation Contribution (+/-): 0.3721 % / 1.0814 % ||T1||/||T2|| : 8.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.774435 | | 3 1 | 2 2 | 33 | | -0.542314 | | 3 1 | 4 2 | 35 | | 0.209769 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.025971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.3448 % / 1.0533 % ||T1||/||T2|| : 8.3980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.640850 | | 1 3 | 3 1 | 81 | | -0.538736 | | 1 3 | 7 1 | 85 | | -0.238974 | | 3 1 | 1 2 | 32 | | -0.217098 | | 3 1 | 2 2 | 33 | | -0.264061 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.004844 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.004986 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.004895 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.004733 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.004949 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.007995 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.008768 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.005118 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.004834 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.006026 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.005520 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.006879 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.007773 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.005021 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.010982 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.008778 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.015428 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.012653 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.012332 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.010429 | | 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.007935 | | 3 1 1 1 | 31 47 1 2 | 31 103 | (-) 13699 | 0.005046 | | 3 1 1 1 | 2 47 2 2 | 33 103 | (-) 13701 | 0.005563 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.005470 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.012792 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.010536 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.018319 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.015702 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.015179 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.013188 | | 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.009779 | | 3 1 1 1 | 31 47 2 2 | 62 103 | (-) 13730 | 0.006577 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.006685 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.008749 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.012232 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.013280 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.008070 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007467 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.013099 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010918 | | 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.007869 | | 3 1 1 1 | 8 50 1 2 | 8 106 | (-) 14078 | -0.005634 | | 3 1 1 1 | 10 50 1 2 | 10 106 | (-) 14080 | -0.005834 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.004837 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.006144 | | 3 1 1 1 | 26 55 1 2 | 26 111 | (-) 14766 | -0.004879 | | 3 1 1 1 | 27 55 1 2 | 27 111 | (-) 14767 | -0.005570 | | 3 1 1 1 | 20 55 2 2 | 51 111 | (+) 14791 | -0.004953 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.007188 | | 4 1 2 1 | 4 49 1 2 | 66 105 | (-) 14002 | -0.004891 | | 4 1 2 1 | 6 49 1 2 | 68 105 | (-) 14004 | 0.005702 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.010213 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.007406 | | 4 1 2 1 | 11 54 1 2 | 73 110 | (-) 14679 | -0.004795 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.005910 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.007453 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.005815 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.006269 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.006498 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.005109 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.005544 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.004925 | | 1 1 3 1 | 43 35 1 2 | 121 91 | (-) 12181 | 0.005726 | | 1 1 3 1 | 45 35 1 2 | 123 91 | (-) 12183 | -0.004825 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.008209 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.010297 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.014756 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.016346 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.009748 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.008886 | | 1 1 3 1 | 42 46 1 2 | 120 102 | (-) 13654 | 0.005304 | | 1 1 3 1 | 44 46 1 2 | 122 102 | (-) 13656 | -0.006950 | | 1 1 3 1 | 48 48 1 2 | 126 104 | (-) 13928 | 0.005755 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006503 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.009303 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.007068 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.013346 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.010107 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.011035 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.008730 | | 1 1 3 1 | 30 49 1 2 | 108 105 | (-) 14044 | -0.006418 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.010438 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.008414 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.015245 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.012559 | | 1 1 3 1 | 8 53 1 2 | 86 109 | (-) 14558 | 0.004795 | | 1 1 3 1 | 1 54 1 2 | 79 110 | (-) 14685 | -0.005427 | | 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | -0.005798 | | 1 1 3 1 | 52 54 1 2 | 130 110 | (-) 14736 | -0.004993 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.013713 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.010912 | | 3 2 1 2 | 23 7 1 1 | 23 119 | (+) 15835 | 0.005565 | | 3 2 1 2 | 23 23 1 1 | 23 135 | (+) 17979 | 0.004771 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.008225 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.006750 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.007592 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006295 | | 1 2 3 2 | 25 25 1 1 | 103 137 | (+) 18327 | -0.005947 | | 1 2 3 2 | 27 25 1 1 | 105 137 | (+) 18329 | 0.004772 | | 1 2 3 2 | 9 26 1 1 | 87 138 | (-) 18445 | 0.005726 | | 1 2 3 2 | 11 26 1 1 | 89 138 | (-) 18447 | -0.004825 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.004993 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.007294 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.010466 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.008066 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.008514 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.006971 | | 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.006581 | | 4 1 1 2 | 1 45 2 1 | 17 107 | (+) 33297 | -0.005161 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.005625 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.010017 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.008773 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.008715 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.006824 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.012417 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.010199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.004730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5312 % Double Excitation Contribution (+/-): 0.3890 % / 1.0798 % ||T1||/||T2|| : 8.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.253471 | | 1 3 | 3 1 | 81 | | -0.209946 | | 3 1 | 1 2 | 32 | | 0.544206 | | 3 1 | 2 2 | 33 | | 0.685118 | | 3 1 | 4 2 | 35 | | -0.281412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006262 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (+) 5408 | -0.005248 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007108 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.009029 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.008320 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.012058 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.012484 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.008954 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009381 | | 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008380 | | 3 1 1 1 | 29 42 1 1 | 29 42 | (-) 5523 | 0.005024 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012429 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.009821 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.006959 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.008340 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.011801 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.012407 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.010818 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.012575 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.007271 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.009045 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.007675 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009411 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006679 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008419 | | 3 1 1 1 | 29 42 2 1 | 60 42 | (-) 5554 | 0.005052 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.005994 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.018745 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.022564 | | 3 1 1 1 | 12 43 1 1 | 12 43 | (-) 5640 | -0.006174 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.013236 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.012509 | | 3 1 1 1 | 20 43 1 1 | 20 43 | (-) 5648 | 0.006566 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006679 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.010230 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.005310 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.011480 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.009710 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.015801 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.014381 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.012300 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011412 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.006656 | | 3 1 1 1 | 6 46 1 1 | 6 46 | (-) 6036 | -0.005663 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.005784 | | 3 1 1 1 | 5 46 2 1 | 36 46 | (-) 6066 | -0.004849 | | 3 1 1 1 | 6 46 2 1 | 37 46 | (-) 6067 | -0.005649 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.006125 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.005017 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.004893 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.006928 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.006184 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.005900 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.005188 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.005367 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.004991 | | 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.009824 | | 4 1 2 1 | 5 43 1 1 | 67 43 | (-) 5695 | 0.005145 | | 4 1 2 1 | 7 43 1 1 | 69 43 | (-) 5697 | 0.005799 | | 4 1 2 1 | 8 43 1 1 | 70 43 | (-) 5698 | 0.004994 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.008811 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.005109 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.010237 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.005293 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.015705 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.018763 | | 1 1 3 1 | 28 41 1 1 | 106 41 | (-) 5466 | -0.006039 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.010862 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.010059 | | 1 1 3 1 | 36 41 1 1 | 114 41 | (-) 5474 | 0.005829 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.008479 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.005555 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.007680 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | -0.006413 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.008705 | | 1 1 3 1 | 11 42 1 1 | 89 42 | (-) 5583 | 0.005135 | | 1 1 3 1 | 19 42 1 1 | 97 42 | (-) 5591 | 0.005006 | | 1 1 3 1 | 20 42 1 1 | 98 42 | (-) 5592 | 0.004920 | | 1 1 3 1 | 21 42 1 1 | 99 42 | (-) 5593 | 0.005439 | | 1 1 3 1 | 26 42 1 1 | 104 42 | (+) 5598 | 0.005086 | | 1 1 3 1 | 27 42 1 1 | 105 42 | (-) 5599 | 0.005379 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.010043 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | 0.005770 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.011925 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.006564 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.009856 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.009086 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.009905 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.009498 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.015225 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.011884 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.014426 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.009626 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.012256 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.009519 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.011507 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.007821 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.009862 | | 1 1 3 1 | 20 43 1 1 | 98 43 | (-) 5726 | 0.005091 | | 1 1 3 1 | 22 43 1 1 | 100 43 | (-) 5728 | 0.005785 | | 1 1 3 1 | 23 43 1 1 | 101 43 | (-) 5729 | 0.004999 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.006788 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.008292 | | 1 1 3 1 | 16 45 1 1 | 94 45 | (-) 5990 | 0.005028 | | 1 1 3 1 | 19 45 1 1 | 97 45 | (-) 5993 | -0.004881 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.005369 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.006596 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.005246 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.005551 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.004856 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.005303 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.010626 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.007109 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.007706 | | 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.006670 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.005382 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.009723 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.008289 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.013176 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.011953 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.010021 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009319 | | 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.007690 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.007801 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.007248 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.010112 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.004947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.004848 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4063433759 11.0571657218 2 0.4509780571 12.2717371831 3 0.4525458851 12.3143999528 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.334327782260601 @@ 4 2 -106.289693100983939 @@ 4 3 -106.288125273000134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6266 % Double Excitation Contribution : 4.3734 % ||T1||/||T2|| : 4.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.961791 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.053483 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.043962 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.042462 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.063957 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.043962 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.042462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7243 % Double Excitation Contribution : 4.2757 % ||T1||/||T2|| : 4.7316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.551045 | | 2 3 | 2 1 | 65 | | -0.367714 | | 3 2 | 1 1 | 33 | | 0.551045 | | 3 2 | 2 1 | 34 | | -0.367714 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.009866 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.009796 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | 0.009796 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | 0.009866 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011803 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016800 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015118 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012172 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008703 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.008807 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.016449 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.012806 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.021979 | | 4 1 1 1 | 2 11 1 2 | 2 67 | 24162 | -0.008493 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013319 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.011260 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.023043 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.019445 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.031640 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.028525 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024935 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.022872 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.017504 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.010923 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012736 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.018095 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017540 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014941 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011046 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.014413 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.010758 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018486 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.014807 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.017383 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.025578 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.028950 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.009273 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.009764 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019334 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.016237 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025679 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.023262 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019475 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.017999 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.014275 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.008305 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009866 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.009990 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.011983 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016631 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.018242 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.010701 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.009924 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.014661 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014271 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011862 | | 2 1 3 1 | 6 7 1 2 | 69 63 | 23853 | 0.009011 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.014807 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.017383 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.025578 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.011260 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.023043 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.019445 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.031640 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.028525 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.024935 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.022872 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.017504 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.010923 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012736 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.009990 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.011983 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.016631 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.018242 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.010701 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.009924 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.016449 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.012806 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.021979 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.018095 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.017540 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.014941 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011046 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.028950 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.009273 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.016800 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.015118 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012172 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | 0.008703 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.011803 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.013319 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.009764 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.019334 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.016237 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.025679 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.023262 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.019475 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.017999 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.014275 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | -0.008305 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | -0.009866 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.014413 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.010758 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.018486 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.014661 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.014271 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.011862 | | 2 2 3 2 | 11 8 1 1 | 74 120 | 29216 | 0.009011 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.008807 | | 2 2 3 2 | 6 12 1 1 | 69 124 | 29587 | -0.008493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.195678 Printed all double excitations greater than 0.008271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8798 % Double Excitation Contribution : 4.1202 % ||T1||/||T2|| : 4.8240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.554661 | | 2 3 | 2 1 | 65 | | 0.364612 | | 3 2 | 1 1 | 33 | | 0.554661 | | 3 2 | 2 1 | 34 | | -0.364612 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | 91 | -0.009950 | | 1 2 3 1 | 49 1 1 1 | 127 1 | 127 | 0.009950 | | 3 1 1 2 | 1 9 1 1 | 1 71 | 9381 | -0.009950 | | 3 1 1 2 | 1 45 1 1 | 1 107 | 14205 | -0.009950 | | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.011852 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.016911 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.015213 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012248 | | 4 1 1 1 | 6 6 2 2 | 22 62 | 23712 | 0.008598 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.013860 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.011683 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.020852 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.013391 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.009696 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.022079 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.019124 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.031395 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.028542 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.024922 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.022929 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.017554 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.010955 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012785 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.017561 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.017055 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.014628 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.010816 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.013860 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.010465 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.018032 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.014924 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.017523 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.025766 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.029143 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.009342 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.009696 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.019270 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.016228 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.025729 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.023372 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.019591 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.018125 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.014383 | | 2 1 3 1 | 23 5 1 2 | 86 61 | 23682 | -0.008383 | | 2 1 3 1 | 25 5 1 2 | 88 61 | 23684 | -0.009949 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.009967 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.011960 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.016549 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.018098 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.010614 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.009838 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.014469 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.014130 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.011784 | | 2 1 3 1 | 6 7 1 2 | 69 63 | 23853 | 0.008984 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.014924 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.017523 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.025766 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.009696 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.022079 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.019124 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.031395 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.028542 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.024922 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.022929 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | 0.017554 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.010955 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012785 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.009967 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.011960 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.016549 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.018098 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.010614 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.009838 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.013860 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.011683 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.020852 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.017561 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.017055 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.014628 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | -0.010816 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.029143 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.009342 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.016911 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.015213 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012248 | | 3 2 2 2 | 26 7 1 1 | 58 119 | 29106 | -0.008598 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.011852 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.013391 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.009696 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.019270 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.016228 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.025729 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.023372 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.019591 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.018125 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | 0.014383 | | 2 2 3 2 | 28 6 1 1 | 91 118 | 29045 | 0.008383 | | 2 2 3 2 | 30 6 1 1 | 93 118 | 29047 | 0.009949 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.013860 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.010465 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.018032 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.014469 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.014130 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.011784 | | 2 2 3 2 | 11 8 1 1 | 74 120 | 29216 | -0.008984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.008119 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4064942549 11.0612713500 2 0.4474655881 12.1761580389 3 0.4521099414 12.3025373212 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.334176903195313 @@ 4 2 -106.293205570010471 @@ 4 3 -106.288561216703172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4684 % Double Excitation Contribution (+/-): 0.4123 % / 1.1192 % ||T1||/||T2|| : 8.0183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.976126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.027103 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.032419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198463 Printed all double excitations greater than 0.024751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6119 % Double Excitation Contribution (+/-): 0.3673 % / 1.0208 % ||T1||/||T2|| : 8.4286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.541090 | | 2 3 | 2 1 | 65 | | -0.385605 | | 3 2 | 1 1 | 33 | | 0.541090 | | 3 2 | 2 1 | 34 | | -0.385605 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.004786 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.004847 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | 0.004847 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | 0.004786 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.005785 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007054 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008252 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006404 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007431 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005204 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.005976 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.007153 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.006122 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010900 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004721 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006535 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.010683 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.009275 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.015280 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.013914 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012187 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011212 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008587 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005371 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006257 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.009314 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.009040 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007800 | | 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | -0.005798 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005771 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.004901 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005827 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008942 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.006316 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.007335 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.007414 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.008601 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.010941 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.012603 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012317 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014231 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005305 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.008731 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.005837 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.007646 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.009739 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012299 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.009519 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011305 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.007757 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009484 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007352 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.008804 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.005984 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.006991 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004838 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.005371 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.005317 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.006420 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007545 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008829 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.008264 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009626 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (+) 23772 | -0.004821 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.005633 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | -0.005227 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.005981 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.007446 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005779 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.007273 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005109 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006146 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.006316 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.007335 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.007414 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.008601 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.010941 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.012603 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.010683 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.009275 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.015280 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.013914 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.012187 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.011212 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.008587 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | 0.005371 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | 0.006257 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.005371 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.005317 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.006420 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.007545 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.008829 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.008264 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.009626 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (+) 29166 | -0.004821 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.005633 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | -0.005227 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.007153 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.006122 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.010900 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.009314 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.009040 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.007800 | | 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | -0.005798 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.005984 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.012317 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.014231 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.007054 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.008252 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.006404 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.007431 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | 0.005204 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | -0.005976 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.005305 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.005837 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.009739 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.005827 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.007352 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | -0.005109 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.005785 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | -0.004721 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.006535 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.008731 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.007646 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.012299 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.011305 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.009484 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.008804 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.006991 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | 0.004838 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.005771 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.004901 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.008942 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.007446 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.007273 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006146 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.009519 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.005981 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.007757 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.005779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.198607 Printed all double excitations greater than 0.004713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5526 % Double Excitation Contribution (+/-): 0.3799 % / 1.0676 % ||T1||/||T2|| : 8.2516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.560381 | | 2 3 | 2 1 | 65 | | 0.371318 | | 3 2 | 1 1 | 33 | | 0.560381 | | 3 2 | 2 1 | 34 | | -0.371318 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 13 1 1 1 | 91 1 | (-) 91 | 0.004979 | | 1 2 3 1 | 49 1 1 1 | 127 1 | (-) 127 | -0.004979 | | 3 1 1 2 | 1 9 1 1 | 1 71 | (-) 9381 | -0.004979 | | 3 1 1 2 | 1 45 1 1 | 1 107 | (-) 14205 | -0.004979 | | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.006001 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.007299 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.008541 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.006623 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.007687 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (+) 23608 | 0.005387 | | 4 1 1 1 | 12 5 1 2 | 12 61 | (-) 23608 | -0.006188 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.008123 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.006392 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.010976 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (+) 23538 | -0.004893 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.006769 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.005671 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.011638 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.009845 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.016049 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.014495 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.012684 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.011646 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.008915 | | 3 1 2 1 | 23 5 1 2 | 55 61 | (-) 23651 | 0.005572 | | 3 1 2 1 | 25 5 1 2 | 57 61 | (-) 23653 | 0.006492 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.009130 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.008861 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.007576 | | 3 1 2 1 | 6 7 1 2 | 38 63 | (-) 23822 | -0.005617 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.005761 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.005950 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.008762 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.006535 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.007572 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.007672 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.008874 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.011320 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.013023 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.012741 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.014723 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.005737 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.009144 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.006233 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.007982 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.010348 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.012778 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.010076 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.011723 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.008185 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.009791 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.007741 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.009092 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.006319 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007218 | | 2 1 3 1 | 25 5 1 2 | 88 61 | (-) 23684 | 0.004993 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.005131 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.005099 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.006136 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.007221 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.008441 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.007900 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.009221 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.005404 | | 2 1 3 1 | 22 6 1 2 | 85 62 | (-) 23775 | -0.005016 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.006012 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.007167 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.005876 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.006996 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (+) 23851 | 0.005127 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.005873 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.006535 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.007572 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.007672 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.008874 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.011320 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.013023 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.005671 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.011638 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.009845 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.016049 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.014495 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.012684 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.011646 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | -0.008915 | | 4 2 1 2 | 12 7 2 1 | 28 119 | (-) 29076 | -0.005572 | | 4 2 1 2 | 14 7 2 1 | 30 119 | (-) 29078 | -0.006492 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.005131 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.005099 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.006136 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.007221 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.008441 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.007900 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.009221 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.005404 | | 4 2 1 2 | 11 8 2 1 | 27 120 | (-) 29169 | 0.005016 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.008123 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.006392 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.010976 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.009130 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.008861 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.007576 | | 4 2 1 2 | 11 9 1 1 | 11 121 | (-) 29247 | 0.005617 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | -0.006319 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.012741 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.014723 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.007299 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.008541 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.006623 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.007687 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (+) 29002 | -0.005387 | | 3 2 2 2 | 16 6 1 1 | 48 118 | (-) 29002 | 0.006188 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.005737 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.006233 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.010348 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.005950 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.007741 | | 3 2 2 2 | 14 23 1 1 | 46 135 | (+) 30598 | 0.005127 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.006001 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (+) 28932 | 0.004893 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.006769 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.009144 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.007982 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.012778 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.011723 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.009791 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.009092 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | -0.007218 | | 2 2 3 2 | 30 6 1 1 | 93 118 | (-) 29047 | -0.004993 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.005761 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.008762 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.007167 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.006996 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.005873 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.010076 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.006012 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.008185 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.005876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198547 Printed all double excitations greater than 0.004812 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 174 Number of t2 amplitudes : 37780 Total number of amplitudes in ccsd : 37954 Iter. 1: Coupled cluster RSTAR energy : -106.7406711581242860 Iter. 1: Coupled cluster CC3 energy : -106.7499163834708042 Iter. 2: Coupled cluster CC3 energy : -106.7494531320316611 Iter. 3: Coupled cluster CC3 energy : -106.7495473211298105 Iter. 4: Coupled cluster CC3 energy : -106.7496007857766358 Iter. 5: Coupled cluster CC3 energy : -106.7496107486607144 Iter. 6: Coupled cluster CC3 energy : -106.7496044535359090 Iter. 7: Coupled cluster CC3 energy : -106.7496070012935405 Iter. 8: Coupled cluster CC3 energy : -106.7496078004588895 Iter. 9: Coupled cluster CC3 energy : -106.7496074038114244 Iter. 10: Coupled cluster CC3 energy : -106.7496074825410091 Iter. 11: Coupled cluster CC3 energy : -106.7496074870570908 CC3 energy converged to within 0.10D-07 is -106.749607487057 Final 2-norm of the CC vector function: 9.42351768D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.4544367606 Total RSTAR energy: -106.7406711581 Total CC3 energy: -106.7496074871 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 37954 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.344883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2263873135 6.1603121669 2 0.3080568014 8.3826519826 3 0.3435814644 9.3493272357 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.523220173594169 @@ 1 2 -106.441550685613237 @@ 1 3 -106.406026022637704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7712 % Double Excitation Contribution : 8.2288 % ||T1||/||T2|| : 3.3395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.685652 | | 1 1 | 3 2 | 59 | | -0.564844 | | 1 1 | 6 2 | 62 | | 0.197478 | | 1 1 | 7 2 | 63 | | -0.218189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.083472 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.076252 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.062625 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.065418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.191595 Printed all double excitations greater than 0.057372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1646 % Double Excitation Contribution : 7.8354 % ||T1||/||T2|| : 3.4297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.797898 | | 1 1 | 4 2 | 60 | | 0.438240 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.077742 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.076023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.192005 Printed all double excitations greater than 0.055984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4595 % Double Excitation Contribution : 7.5405 % ||T1||/||T2|| : 3.5017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.664500 | | 1 1 | 3 2 | 59 | | 0.584944 | | 1 1 | 6 2 | 62 | | -0.245403 | | 1 1 | 7 2 | 63 | | 0.232054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.063245 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.068306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.192312 Printed all double excitations greater than 0.054920 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226387 6.160301 2 0.308055 8.382605 3 0.343579 9.349247 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.406028961849685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7712 % Double Excitation Contribution : 8.2288 % ||T1||/||T2|| : 3.3395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.685653 | | 1 1 | 3 2 | 59 | | -0.564844 | | 1 1 | 6 2 | 62 | | 0.197478 | | 1 1 | 7 2 | 63 | | -0.218189 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.083472 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.076252 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.062625 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.065418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.191595 Printed all double excitations greater than 0.057372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1646 % Double Excitation Contribution : 7.8354 % ||T1||/||T2|| : 3.4297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.797899 | | 1 1 | 4 2 | 60 | | 0.438240 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.077742 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.076023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9168 Printed all single excitations greater than 0.192005 Printed all double excitations greater than 0.055984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4595 % Double Excitation Contribution : 7.5405 % ||T1||/||T2|| : 3.5017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.664498 | | 1 1 | 3 2 | 59 | | 0.584945 | | 1 1 | 6 2 | 62 | | -0.245404 | | 1 1 | 7 2 | 63 | | 0.232055 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.063245 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.068306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.192312 Printed all double excitations greater than 0.054920 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226427 6.161399 2 0.308076 8.383165 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.441531839048011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8755 % Double Excitation Contribution : 8.1245 % ||T1||/||T2|| : 3.3628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.686074 | | 1 1 | 3 2 | 59 | | -0.565113 | | 1 1 | 6 2 | 62 | | 0.197527 | | 1 1 | 7 2 | 63 | | -0.218285 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.082338 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.075461 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.062313 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.064787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.191703 Printed all double excitations greater than 0.057007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2531 % Double Excitation Contribution : 7.7469 % ||T1||/||T2|| : 3.4508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.798322 | | 1 1 | 4 2 | 60 | | 0.438361 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | -0.077009 | | 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | -0.075654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9171 Printed all single excitations greater than 0.192097 Printed all double excitations greater than 0.055667 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226512 6.163713 Converged root to diff. -0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.523095189201996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0872 % Double Excitation Contribution : 7.9128 % ||T1||/||T2|| : 3.4114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.686800 | | 1 1 | 3 2 | 59 | | -0.565701 | | 1 1 | 6 2 | 62 | | 0.197826 | | 1 1 | 7 2 | 63 | | -0.218547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | -0.080034 | | 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | -0.073833 | | 1 1 1 1 | 13 1 2 2 | 69 57 | 2403 | -0.061646 | | 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | 0.063488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.191924 Printed all double excitations greater than 0.056259 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 75734 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.343313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2193292430 5.9682523001 2 0.3039669411 8.2713612203 3 0.3422164858 9.3121842788 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.530278244044581 @@ 1 2 -106.445640545996028 @@ 1 3 -106.407391001230906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5986 % Double Excitation Contribution (+/-): 0.7120 % / 1.6894 % ||T1||/||T2|| : 6.3751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.686890 | | 1 1 | 3 2 | 59 | | -0.587176 | | 1 1 | 7 2 | 63 | | -0.265208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007410 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007944 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.006662 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009277 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007663 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009977 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.008327 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007171 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.006695 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012930 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024731 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029981 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.006582 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015756 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014646 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006897 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007702 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010461 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.012017 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.018044 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.024300 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.013087 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012347 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.007074 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008798 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.010074 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007549 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.008977 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007953 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009456 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.016281 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019616 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.013373 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.015149 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.020411 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.024685 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.016311 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.019165 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014092 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017299 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011039 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013526 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008566 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011072 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007819 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.012700 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016498 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.010388 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.012149 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.016670 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.021236 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.012664 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.015322 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012392 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015521 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009135 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.011417 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006807 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009074 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007460 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006705 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008916 | | 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.006947 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007953 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009456 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.016281 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019616 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.013373 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.015149 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.020411 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.024685 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.016311 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.019165 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014092 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017299 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011039 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013526 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008566 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011072 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007819 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.012700 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016498 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.010388 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.012149 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.016670 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.021236 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.012664 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.015322 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012392 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015521 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009135 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.011417 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006807 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009074 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007460 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006705 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008916 | | 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.006947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.006199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3431 % Double Excitation Contribution (+/-): 0.7604 % / 1.8966 % ||T1||/||T2|| : 6.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.789231 | | 1 1 | 4 2 | 60 | | 0.459564 | | 1 1 | 6 2 | 62 | | 0.231536 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.034340 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.197325 Printed all double excitations greater than 0.032600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1296 % Double Excitation Contribution (+/-): 0.8163 % / 2.0541 % ||T1||/||T2|| : 5.8171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.695701 | | 1 1 | 3 2 | 59 | | 0.580867 | | 1 1 | 6 2 | 62 | | -0.245367 | | 1 1 | 7 2 | 63 | | 0.249291 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.042115 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.040846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.197109 Printed all double excitations greater than 0.033885 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219320 5.967989 2 0.303957 8.271084 3 0.342226 9.312442 Converged root to diff. -0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.407381544100900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5986 % Double Excitation Contribution (+/-): 0.7120 % / 1.6894 % ||T1||/||T2|| : 6.3752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.686888 | | 1 1 | 3 2 | 59 | | -0.587179 | | 1 1 | 7 2 | 63 | | -0.265207 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007410 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007944 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.006662 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009277 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007663 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009977 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.008327 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007171 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.006694 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012930 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024731 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029980 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.006581 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015756 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014646 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006897 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007702 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010461 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.012018 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.018044 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.024301 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.013087 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012347 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.007074 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008798 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.010075 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007550 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.008977 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007953 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009455 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.016280 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019615 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.013373 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.015148 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.020410 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.024684 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.016310 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.019164 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014092 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017299 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011039 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013525 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008566 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011072 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007819 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.012700 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016499 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.010389 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.012149 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.016670 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.021237 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.012664 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.015322 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012393 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015522 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009135 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.011418 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006807 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009074 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007460 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006705 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008917 | | 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.006947 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007953 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009455 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.016280 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019615 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.013373 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.015148 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.020410 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.024684 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.016310 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.019164 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014092 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017299 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011039 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013525 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008566 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011072 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007819 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.012700 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016499 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.010389 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.012149 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.016670 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.021237 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.012664 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.015322 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012393 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015522 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009135 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.011418 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006807 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009074 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007460 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006705 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008917 | | 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.006947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.006199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3431 % Double Excitation Contribution (+/-): 0.7604 % / 1.8966 % ||T1||/||T2|| : 6.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.789236 | | 1 1 | 4 2 | 60 | | 0.459549 | | 1 1 | 6 2 | 62 | | 0.231557 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.034340 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.197325 Printed all double excitations greater than 0.032600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1310 % Double Excitation Contribution (+/-): 0.8158 % / 2.0531 % ||T1||/||T2|| : 5.8186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.695711 | | 1 1 | 3 2 | 59 | | 0.580879 | | 1 1 | 6 2 | 62 | | -0.245349 | | 1 1 | 7 2 | 63 | | 0.249294 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.042099 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.040844 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.033879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.197110 Printed all double excitations greater than 0.033876 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219286 5.967079 2 0.303957 8.271101 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.445650095065560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6250 % Double Excitation Contribution (+/-): 0.7030 % / 1.6720 % ||T1||/||T2|| : 6.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.686986 | | 1 1 | 3 2 | 59 | | -0.587242 | | 1 1 | 7 2 | 63 | | -0.265219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007379 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007925 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.006646 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009248 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007640 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009959 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.008313 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.007065 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.006603 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012794 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.024470 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029801 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.006572 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015714 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014616 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006894 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007697 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010469 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.011891 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.017866 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.024162 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.013053 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012321 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.007068 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008801 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.009977 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007506 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.008932 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007840 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009339 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.016082 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019409 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.013229 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.015008 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.020232 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.024499 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.016212 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.019067 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.014022 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017225 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.011018 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013504 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008558 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011063 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007731 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.012555 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016341 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.010283 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.012045 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.016535 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.021092 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.012591 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.015250 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012335 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015460 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009117 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.011399 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006799 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009066 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007410 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006659 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008875 | | 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.006927 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007840 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009339 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.016082 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019409 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.013229 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.015008 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.020232 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.024499 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.016212 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.019067 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.014022 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017225 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.011018 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013504 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008558 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011063 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007731 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.012555 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016341 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.010283 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.012045 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.016535 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.021092 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.012591 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.015250 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012335 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015460 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009117 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.011399 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006799 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009066 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007410 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006659 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008875 | | 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.006927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.197611 Printed all double excitations greater than 0.006164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3770 % Double Excitation Contribution (+/-): 0.7501 % / 1.8729 % ||T1||/||T2|| : 6.0929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 58 | | 0.789382 | | 1 1 | 4 2 | 60 | | 0.459555 | | 1 1 | 6 2 | 62 | | 0.231626 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.033975 | | 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | -0.036132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032392 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219193 5.964552 Converged root to diff. 0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.530414211767507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6774 % Double Excitation Contribution (+/-): 0.6850 % / 1.6376 % ||T1||/||T2|| : 6.4850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 57 | | 0.687142 | | 1 1 | 3 2 | 59 | | -0.587412 | | 1 1 | 7 2 | 63 | | -0.265319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 1 | 64 1 | (+) 2017 | -0.007323 | | 1 1 1 1 | 14 1 2 1 | 70 1 | (+) 2416 | 0.007893 | | 1 1 1 1 | 14 3 2 1 | 70 3 | (+) 2418 | -0.006623 | | 1 1 1 1 | 1 8 2 1 | 57 8 | (-) 1604 | -0.009193 | | 1 1 1 1 | 3 8 2 1 | 59 8 | (-) 1719 | 0.007601 | | 1 1 1 1 | 1 14 2 1 | 57 14 | (-) 1610 | 0.009927 | | 1 1 1 1 | 3 14 2 1 | 59 14 | (-) 1725 | -0.008292 | | 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.006860 | | 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | -0.006417 | | 1 1 1 1 | 6 1 2 2 | 62 57 | (-) 1948 | -0.012528 | | 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | -0.023939 | | 1 1 1 1 | 13 1 2 2 | 69 57 | (-) 2403 | -0.029441 | | 1 1 1 1 | 16 1 2 2 | 72 57 | (-) 2613 | 0.006543 | | 1 1 1 1 | 18 1 2 2 | 74 57 | (-) 2758 | 0.015624 | | 1 1 1 1 | 21 1 2 2 | 77 57 | (-) 2983 | -0.014553 | | 1 1 1 1 | 24 1 2 2 | 80 57 | (-) 3217 | -0.006881 | | 1 1 1 1 | 26 1 2 2 | 82 57 | (-) 3378 | -0.007685 | | 1 1 1 1 | 28 1 2 2 | 84 57 | (-) 3543 | 0.010478 | | 1 1 1 1 | 6 3 2 2 | 62 59 | (-) 1950 | 0.011639 | | 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | 0.017505 | | 1 1 1 1 | 13 3 2 2 | 69 59 | (-) 2405 | 0.023891 | | 1 1 1 1 | 18 3 2 2 | 74 59 | (-) 2760 | -0.012987 | | 1 1 1 1 | 21 3 2 2 | 77 59 | (-) 2985 | 0.012276 | | 1 1 1 1 | 26 3 2 2 | 82 59 | (-) 3380 | 0.007059 | | 1 1 1 1 | 28 3 2 2 | 84 59 | (-) 3545 | -0.008811 | | 1 1 1 1 | 7 6 2 2 | 63 62 | (-) 2015 | -0.009775 | | 1 1 1 1 | 13 6 2 2 | 69 62 | (-) 2408 | -0.007420 | | 1 1 1 1 | 13 7 2 2 | 69 63 | (-) 2409 | 0.008850 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (+) 6385 | -0.007610 | | 2 1 2 1 | 1 1 1 2 | 113 57 | (-) 6385 | -0.009111 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (+) 6498 | 0.015680 | | 2 1 2 1 | 2 1 1 2 | 114 57 | (-) 6498 | 0.019003 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (+) 6612 | -0.012938 | | 2 1 2 1 | 3 1 1 2 | 115 57 | (-) 6612 | -0.014728 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (+) 6727 | -0.019866 | | 2 1 2 1 | 4 1 1 2 | 116 57 | (-) 6727 | -0.024128 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (+) 7078 | -0.016009 | | 2 1 2 1 | 7 1 1 2 | 119 57 | (-) 7078 | -0.018869 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (+) 7197 | -0.013873 | | 2 1 2 1 | 8 1 1 2 | 120 57 | (-) 7197 | -0.017070 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (+) 7438 | -0.010970 | | 2 1 2 1 | 10 1 1 2 | 122 57 | (-) 7438 | -0.013454 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (+) 7683 | -0.008536 | | 2 1 2 1 | 12 1 1 2 | 124 57 | (-) 7683 | -0.011039 | | 2 1 2 1 | 1 3 1 2 | 113 59 | (-) 6387 | 0.007556 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (+) 6500 | -0.012259 | | 2 1 2 1 | 2 3 1 2 | 114 59 | (-) 6500 | -0.016030 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (+) 6614 | 0.010068 | | 2 1 2 1 | 3 3 1 2 | 115 59 | (-) 6614 | 0.011837 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (+) 6729 | 0.016263 | | 2 1 2 1 | 4 3 1 2 | 116 59 | (-) 6729 | 0.020809 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (+) 7080 | 0.012447 | | 2 1 2 1 | 7 3 1 2 | 119 59 | (-) 7080 | 0.015109 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (+) 7199 | 0.012219 | | 2 1 2 1 | 8 3 1 2 | 120 59 | (-) 7199 | 0.015338 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (+) 7440 | 0.009084 | | 2 1 2 1 | 10 3 1 2 | 122 59 | (-) 7440 | 0.011365 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (+) 7685 | 0.006787 | | 2 1 2 1 | 12 3 1 2 | 124 59 | (-) 7685 | 0.009052 | | 2 1 2 1 | 4 6 1 2 | 116 62 | (-) 6732 | -0.007315 | | 2 1 2 1 | 2 7 1 2 | 114 63 | (-) 6504 | -0.006562 | | 2 1 2 1 | 4 7 1 2 | 116 63 | (-) 6733 | 0.008791 | | 2 1 2 1 | 8 7 1 2 | 120 63 | (-) 7203 | 0.006892 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (+) 10353 | -0.007610 | | 3 1 3 1 | 1 1 1 2 | 144 57 | (-) 10353 | -0.009111 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (+) 10497 | 0.015680 | | 3 1 3 1 | 2 1 1 2 | 145 57 | (-) 10497 | 0.019003 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (+) 10642 | -0.012938 | | 3 1 3 1 | 3 1 1 2 | 146 57 | (-) 10642 | -0.014728 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (+) 10788 | -0.019866 | | 3 1 3 1 | 4 1 1 2 | 147 57 | (-) 10788 | -0.024128 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (+) 11232 | -0.016009 | | 3 1 3 1 | 7 1 1 2 | 150 57 | (-) 11232 | -0.018869 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (+) 11382 | -0.013873 | | 3 1 3 1 | 8 1 1 2 | 151 57 | (-) 11382 | -0.017070 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (+) 11685 | -0.010970 | | 3 1 3 1 | 10 1 1 2 | 153 57 | (-) 11685 | -0.013454 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (+) 11992 | -0.008536 | | 3 1 3 1 | 12 1 1 2 | 155 57 | (-) 11992 | -0.011039 | | 3 1 3 1 | 1 3 1 2 | 144 59 | (-) 10355 | 0.007556 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (+) 10499 | -0.012259 | | 3 1 3 1 | 2 3 1 2 | 145 59 | (-) 10499 | -0.016030 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (+) 10644 | 0.010068 | | 3 1 3 1 | 3 3 1 2 | 146 59 | (-) 10644 | 0.011837 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (+) 10790 | 0.016263 | | 3 1 3 1 | 4 3 1 2 | 147 59 | (-) 10790 | 0.020809 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (+) 11234 | 0.012447 | | 3 1 3 1 | 7 3 1 2 | 150 59 | (-) 11234 | 0.015109 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (+) 11384 | 0.012219 | | 3 1 3 1 | 8 3 1 2 | 151 59 | (-) 11384 | 0.015338 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (+) 11687 | 0.009084 | | 3 1 3 1 | 10 3 1 2 | 153 59 | (-) 11687 | 0.011365 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (+) 11994 | 0.006787 | | 3 1 3 1 | 12 3 1 2 | 155 59 | (-) 11994 | 0.009052 | | 3 1 3 1 | 4 6 1 2 | 147 62 | (-) 10793 | -0.007315 | | 3 1 3 1 | 2 7 1 2 | 145 63 | (-) 10503 | -0.006562 | | 3 1 3 1 | 4 7 1 2 | 147 63 | (-) 10794 | 0.008791 | | 3 1 3 1 | 8 7 1 2 | 151 63 | (-) 11388 | 0.006892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.197664 Printed all double excitations greater than 0.006096 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.378001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3011987064 8.1960337229 2 0.3731386966 10.1536204381 3 0.3766312331 10.2486571897 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.448408780674910 @@ 2 2 -106.376468790410442 @@ 2 3 -106.372976253945410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3399 % Double Excitation Contribution : 7.6601 % ||T1||/||T2|| : 3.4720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.764236 | | 2 1 | 2 2 | 33 | | -0.514705 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.071753 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.070715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192187 Printed all double excitations greater than 0.055354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4856 % Double Excitation Contribution : 7.5144 % ||T1||/||T2|| : 3.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | -0.331197 | | 1 2 | 3 1 | 65 | | 0.273507 | | 2 1 | 1 2 | 32 | | 0.483450 | | 2 1 | 2 2 | 33 | | 0.630274 | | 2 1 | 4 2 | 35 | | -0.255777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056624 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4603 % Double Excitation Contribution : 7.5397 % ||T1||/||T2|| : 3.5019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.606761 | | 1 2 | 3 1 | 65 | | -0.492610 | | 1 2 | 7 1 | 69 | | -0.199034 | | 2 1 | 1 2 | 32 | | 0.247614 | | 2 1 | 2 2 | 33 | | 0.363622 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.013230 | | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.012441 | | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.016423 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.015899 | | 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.014209 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.012343 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.016995 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.015839 | | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034001 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.032782 | | 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.016795 | | 2 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.015627 | | 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011008 | | 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.022316 | | 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.015709 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.026317 | | 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.020326 | | 2 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.017833 | | 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.014100 | | 2 1 1 1 | 3 26 1 2 | 3 82 | 10857 | -0.044578 | | 2 1 1 1 | 8 26 1 2 | 8 82 | 10862 | 0.022999 | | 2 1 1 1 | 11 26 1 2 | 11 82 | 10865 | -0.019981 | | 2 1 1 1 | 16 26 1 2 | 16 82 | 10870 | -0.011110 | | 2 1 1 1 | 18 26 1 2 | 18 82 | 10872 | 0.013293 | | 2 1 1 1 | 16 26 2 2 | 47 82 | 10901 | -0.018279 | | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.038572 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.029561 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.049972 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.038253 | | 2 1 1 1 | 23 26 2 2 | 54 82 | 10908 | -0.036399 | | 2 1 1 1 | 25 26 2 2 | 56 82 | 10910 | -0.028414 | | 2 1 1 1 | 27 26 2 2 | 58 82 | 10912 | -0.020422 | | 2 1 1 1 | 30 26 2 2 | 61 82 | 10915 | -0.013049 | | 2 1 1 1 | 22 28 1 2 | 22 84 | 11144 | -0.012474 | | 2 1 1 1 | 28 28 1 2 | 28 84 | 11150 | 0.013420 | | 2 1 1 1 | 2 29 1 2 | 2 85 | 11258 | 0.023054 | | 2 1 1 1 | 4 29 1 2 | 4 85 | 11260 | 0.016072 | | 2 1 1 1 | 24 29 1 2 | 24 85 | 11280 | 0.012233 | | 2 1 1 1 | 25 29 1 2 | 25 85 | 11281 | -0.025870 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.019258 | | 2 1 1 1 | 27 29 1 2 | 27 85 | 11283 | 0.033986 | | 2 1 1 1 | 30 29 1 2 | 30 85 | 11286 | 0.023857 | | 2 1 1 1 | 31 29 1 2 | 31 85 | 11287 | 0.025312 | | 2 1 1 1 | 2 29 2 2 | 33 85 | 11289 | 0.018020 | | 2 1 1 1 | 4 29 2 2 | 35 85 | 11291 | 0.012701 | | 2 1 1 1 | 13 33 1 2 | 13 89 | 11805 | -0.011798 | | 2 1 1 1 | 20 34 1 2 | 20 90 | 11946 | -0.013860 | | 2 1 1 1 | 22 34 1 2 | 22 90 | 11948 | 0.017504 | | 2 1 1 1 | 26 34 1 2 | 26 90 | 11952 | 0.013255 | | 2 1 1 1 | 22 34 2 2 | 53 90 | 11979 | 0.012420 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.014155 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.016276 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.023547 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.023876 | | 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | 0.012028 | | 1 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011773 | | 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | 0.019874 | | 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.016017 | | 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.024837 | | 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.020426 | | 1 1 2 1 | 29 43 1 1 | 91 43 | 5719 | -0.017121 | | 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.014008 | | 1 1 2 1 | 33 43 1 1 | 95 43 | 5723 | -0.011685 | | 1 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.011649 | | 1 1 2 1 | 17 45 1 1 | 79 45 | 5975 | 0.012014 | | 1 1 2 1 | 21 45 1 1 | 83 45 | 5979 | 0.012069 | | 1 1 2 1 | 14 25 1 2 | 76 81 | 10796 | 0.015695 | | 1 1 2 1 | 20 25 1 2 | 82 81 | 10802 | -0.016764 | | 1 1 2 1 | 1 26 1 2 | 63 82 | 10917 | -0.013487 | | 1 1 2 1 | 16 26 1 2 | 78 82 | 10932 | -0.015717 | | 1 1 2 1 | 17 26 1 2 | 79 82 | 10933 | 0.032628 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.025368 | | 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | -0.041721 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.031623 | | 1 1 2 1 | 23 26 1 2 | 85 82 | 10939 | -0.029627 | | 1 1 2 1 | 25 26 1 2 | 87 82 | 10941 | -0.022515 | | 1 1 2 1 | 27 26 1 2 | 89 82 | 10943 | -0.016513 | | 1 1 2 1 | 9 28 1 2 | 71 84 | 11193 | -0.029329 | | 1 1 2 1 | 10 28 1 2 | 72 84 | 11194 | 0.012102 | | 1 1 2 1 | 11 28 1 2 | 73 84 | 11195 | 0.034360 | | 1 1 2 1 | 15 28 1 2 | 77 84 | 11199 | 0.039843 | | 1 1 2 1 | 21 28 1 2 | 83 84 | 11205 | 0.034245 | | 1 1 2 1 | 26 28 1 2 | 88 84 | 11210 | -0.018150 | | 1 1 2 1 | 29 28 1 2 | 91 84 | 11213 | 0.016068 | | 1 1 2 1 | 1 32 1 2 | 63 88 | 11721 | -0.011693 | | 1 1 2 1 | 52 32 1 2 | 114 88 | 11772 | 0.011317 | | 1 1 2 1 | 54 32 1 2 | 116 88 | 11774 | -0.015329 | | 1 1 2 1 | 35 33 1 2 | 97 89 | 11889 | -0.013402 | | 1 1 2 1 | 37 33 1 2 | 99 89 | 11891 | 0.015384 | | 1 1 2 1 | 41 33 1 2 | 103 89 | 11895 | 0.015162 | | 1 1 2 1 | 47 33 1 2 | 109 89 | 11901 | 0.011654 | | 1 1 2 1 | 40 36 1 2 | 102 92 | 12296 | -0.011082 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.024377 | | 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.011478 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.027089 | | 4 1 3 1 | 7 25 1 2 | 125 81 | 10845 | 0.035955 | | 4 1 3 1 | 8 25 1 2 | 126 81 | 10846 | -0.016071 | | 4 1 3 1 | 9 25 1 2 | 127 81 | 10847 | -0.041658 | | 4 1 3 1 | 13 25 1 2 | 131 81 | 10851 | -0.050514 | | 4 1 3 1 | 9 28 1 2 | 127 84 | 11249 | 0.014865 | | 4 1 3 1 | 10 28 1 2 | 128 84 | 11250 | -0.032143 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.023133 | | 4 1 3 1 | 12 28 1 2 | 130 84 | 11252 | 0.041911 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.029701 | | 4 1 3 1 | 16 28 1 2 | 134 84 | 11256 | 0.031287 | | 4 1 3 1 | 2 32 1 2 | 120 88 | 11778 | -0.012228 | | 1 2 2 2 | 55 5 1 1 | 117 117 | 15661 | -0.011549 | | 1 3 2 3 | 21 21 1 1 | 83 164 | 21925 | 0.011549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192313 Printed all double excitations greater than 0.010983 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301197 8.195998 2 0.373137 10.153570 3 0.376630 10.248621 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.372977589894830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3399 % Double Excitation Contribution : 7.6601 % ||T1||/||T2|| : 3.4720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.764237 | | 2 1 | 2 2 | 33 | | -0.514703 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.071753 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.070715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192187 Printed all double excitations greater than 0.055354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4856 % Double Excitation Contribution : 7.5144 % ||T1||/||T2|| : 3.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | -0.331203 | | 1 2 | 3 1 | 65 | | 0.273512 | | 2 1 | 1 2 | 32 | | 0.483446 | | 2 1 | 2 2 | 33 | | 0.630272 | | 2 1 | 4 2 | 35 | | -0.255776 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056624 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4603 % Double Excitation Contribution : 7.5397 % ||T1||/||T2|| : 3.5019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.606758 | | 1 2 | 3 1 | 65 | | -0.492608 | | 1 2 | 7 1 | 69 | | -0.199033 | | 2 1 | 1 2 | 32 | | 0.247614 | | 2 1 | 2 2 | 33 | | 0.363630 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.013230 | | 2 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.012441 | | 2 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.016423 | | 2 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.015899 | | 2 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.014209 | | 2 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.012343 | | 2 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.016995 | | 2 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.015839 | | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034002 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.032783 | | 2 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.016796 | | 2 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.015627 | | 2 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011008 | | 2 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.022316 | | 2 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.015709 | | 2 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.026318 | | 2 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.020326 | | 2 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.017833 | | 2 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.014101 | | 2 1 1 1 | 3 26 1 2 | 3 82 | 10857 | -0.044578 | | 2 1 1 1 | 8 26 1 2 | 8 82 | 10862 | 0.022999 | | 2 1 1 1 | 11 26 1 2 | 11 82 | 10865 | -0.019980 | | 2 1 1 1 | 16 26 1 2 | 16 82 | 10870 | -0.011110 | | 2 1 1 1 | 18 26 1 2 | 18 82 | 10872 | 0.013293 | | 2 1 1 1 | 16 26 2 2 | 47 82 | 10901 | -0.018279 | | 2 1 1 1 | 17 26 2 2 | 48 82 | 10902 | 0.038571 | | 2 1 1 1 | 18 26 2 2 | 49 82 | 10903 | -0.029561 | | 2 1 1 1 | 19 26 2 2 | 50 82 | 10904 | -0.049971 | | 2 1 1 1 | 22 26 2 2 | 53 82 | 10907 | -0.038253 | | 2 1 1 1 | 23 26 2 2 | 54 82 | 10908 | -0.036399 | | 2 1 1 1 | 25 26 2 2 | 56 82 | 10910 | -0.028414 | | 2 1 1 1 | 27 26 2 2 | 58 82 | 10912 | -0.020422 | | 2 1 1 1 | 30 26 2 2 | 61 82 | 10915 | -0.013049 | | 2 1 1 1 | 22 28 1 2 | 22 84 | 11144 | -0.012474 | | 2 1 1 1 | 28 28 1 2 | 28 84 | 11150 | 0.013420 | | 2 1 1 1 | 2 29 1 2 | 2 85 | 11258 | 0.023054 | | 2 1 1 1 | 4 29 1 2 | 4 85 | 11260 | 0.016072 | | 2 1 1 1 | 24 29 1 2 | 24 85 | 11280 | 0.012232 | | 2 1 1 1 | 25 29 1 2 | 25 85 | 11281 | -0.025870 | | 2 1 1 1 | 26 29 1 2 | 26 85 | 11282 | 0.019258 | | 2 1 1 1 | 27 29 1 2 | 27 85 | 11283 | 0.033986 | | 2 1 1 1 | 30 29 1 2 | 30 85 | 11286 | 0.023857 | | 2 1 1 1 | 31 29 1 2 | 31 85 | 11287 | 0.025312 | | 2 1 1 1 | 2 29 2 2 | 33 85 | 11289 | 0.018020 | | 2 1 1 1 | 4 29 2 2 | 35 85 | 11291 | 0.012701 | | 2 1 1 1 | 13 33 1 2 | 13 89 | 11805 | -0.011797 | | 2 1 1 1 | 20 34 1 2 | 20 90 | 11946 | -0.013860 | | 2 1 1 1 | 22 34 1 2 | 22 90 | 11948 | 0.017504 | | 2 1 1 1 | 26 34 1 2 | 26 90 | 11952 | 0.013255 | | 2 1 1 1 | 22 34 2 2 | 53 90 | 11979 | 0.012420 | | 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.014155 | | 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.016276 | | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.023547 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.023876 | | 1 1 2 1 | 46 41 1 1 | 108 41 | 5468 | 0.012028 | | 1 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011773 | | 1 1 2 1 | 23 43 1 1 | 85 43 | 5713 | 0.019875 | | 1 1 2 1 | 24 43 1 1 | 86 43 | 5714 | -0.016018 | | 1 1 2 1 | 25 43 1 1 | 87 43 | 5715 | -0.024838 | | 1 1 2 1 | 28 43 1 1 | 90 43 | 5718 | -0.020427 | | 1 1 2 1 | 29 43 1 1 | 91 43 | 5719 | -0.017121 | | 1 1 2 1 | 31 43 1 1 | 93 43 | 5721 | -0.014008 | | 1 1 2 1 | 33 43 1 1 | 95 43 | 5723 | -0.011685 | | 1 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.011650 | | 1 1 2 1 | 17 45 1 1 | 79 45 | 5975 | 0.012014 | | 1 1 2 1 | 21 45 1 1 | 83 45 | 5979 | 0.012069 | | 1 1 2 1 | 14 25 1 2 | 76 81 | 10796 | 0.015695 | | 1 1 2 1 | 20 25 1 2 | 82 81 | 10802 | -0.016764 | | 1 1 2 1 | 1 26 1 2 | 63 82 | 10917 | -0.013487 | | 1 1 2 1 | 16 26 1 2 | 78 82 | 10932 | -0.015717 | | 1 1 2 1 | 17 26 1 2 | 79 82 | 10933 | 0.032628 | | 1 1 2 1 | 18 26 1 2 | 80 82 | 10934 | -0.025367 | | 1 1 2 1 | 19 26 1 2 | 81 82 | 10935 | -0.041721 | | 1 1 2 1 | 22 26 1 2 | 84 82 | 10938 | -0.031623 | | 1 1 2 1 | 23 26 1 2 | 85 82 | 10939 | -0.029627 | | 1 1 2 1 | 25 26 1 2 | 87 82 | 10941 | -0.022515 | | 1 1 2 1 | 27 26 1 2 | 89 82 | 10943 | -0.016513 | | 1 1 2 1 | 9 28 1 2 | 71 84 | 11193 | -0.029329 | | 1 1 2 1 | 10 28 1 2 | 72 84 | 11194 | 0.012102 | | 1 1 2 1 | 11 28 1 2 | 73 84 | 11195 | 0.034360 | | 1 1 2 1 | 15 28 1 2 | 77 84 | 11199 | 0.039843 | | 1 1 2 1 | 21 28 1 2 | 83 84 | 11205 | 0.034244 | | 1 1 2 1 | 26 28 1 2 | 88 84 | 11210 | -0.018150 | | 1 1 2 1 | 29 28 1 2 | 91 84 | 11213 | 0.016068 | | 1 1 2 1 | 1 32 1 2 | 63 88 | 11721 | -0.011693 | | 1 1 2 1 | 52 32 1 2 | 114 88 | 11772 | 0.011317 | | 1 1 2 1 | 54 32 1 2 | 116 88 | 11774 | -0.015329 | | 1 1 2 1 | 35 33 1 2 | 97 89 | 11889 | -0.013402 | | 1 1 2 1 | 37 33 1 2 | 99 89 | 11891 | 0.015384 | | 1 1 2 1 | 41 33 1 2 | 103 89 | 11895 | 0.015162 | | 1 1 2 1 | 47 33 1 2 | 109 89 | 11901 | 0.011654 | | 1 1 2 1 | 40 36 1 2 | 102 92 | 12296 | -0.011082 | | 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | 0.024378 | | 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.011479 | | 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | -0.027090 | | 4 1 3 1 | 7 25 1 2 | 125 81 | 10845 | 0.035955 | | 4 1 3 1 | 8 25 1 2 | 126 81 | 10846 | -0.016071 | | 4 1 3 1 | 9 25 1 2 | 127 81 | 10847 | -0.041658 | | 4 1 3 1 | 13 25 1 2 | 131 81 | 10851 | -0.050514 | | 4 1 3 1 | 9 28 1 2 | 127 84 | 11249 | 0.014865 | | 4 1 3 1 | 10 28 1 2 | 128 84 | 11250 | -0.032142 | | 4 1 3 1 | 11 28 1 2 | 129 84 | 11251 | 0.023133 | | 4 1 3 1 | 12 28 1 2 | 130 84 | 11252 | 0.041911 | | 4 1 3 1 | 15 28 1 2 | 133 84 | 11255 | 0.029701 | | 4 1 3 1 | 16 28 1 2 | 134 84 | 11256 | 0.031287 | | 4 1 3 1 | 2 32 1 2 | 120 88 | 11778 | -0.012228 | | 1 2 2 2 | 55 5 1 1 | 117 117 | 15661 | -0.011549 | | 1 3 2 3 | 21 21 1 1 | 83 164 | 21925 | 0.011549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192313 Printed all double excitations greater than 0.010983 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301205 8.196201 2 0.373144 10.153778 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.376462994516302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3515 % Double Excitation Contribution : 7.6485 % ||T1||/||T2|| : 3.4748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.764287 | | 2 1 | 2 2 | 33 | | -0.514744 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.071667 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.070666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192199 Printed all double excitations greater than 0.055312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4967 % Double Excitation Contribution : 7.5033 % ||T1||/||T2|| : 3.5111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | -0.331208 | | 1 2 | 3 1 | 65 | | 0.273531 | | 2 1 | 1 2 | 32 | | 0.483503 | | 2 1 | 2 2 | 33 | | 0.630307 | | 2 1 | 4 2 | 35 | | -0.255779 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056563 | | 2 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192350 Printed all double excitations greater than 0.054784 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301220 8.196621 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.448387213989065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5172 % Double Excitation Contribution : 7.4828 % ||T1||/||T2|| : 3.5162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.765122 | | 2 1 | 2 2 | 33 | | -0.515059 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.070281 | | 1 1 2 1 | 41 41 1 1 | 103 41 | 5463 | -0.069970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.192372 Printed all double excitations greater than 0.054710 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.374073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994695919 8.1489821238 2 0.3705930903 10.0843509658 3 0.3735296564 10.1642589932 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.450137895179736 @@ 2 2 -106.379014396754869 @@ 2 3 -106.376077830690065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3548 % Double Excitation Contribution (+/-): 0.6957 % / 1.9495 % ||T1||/||T2|| : 6.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.771354 | | 2 1 | 2 2 | 33 | | -0.538029 | | 2 1 | 4 2 | 35 | | 0.207631 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.036020 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.035682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4764 % Double Excitation Contribution (+/-): 0.6727 % / 1.8509 % ||T1||/||T2|| : 6.2150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.577561 | | 1 2 | 3 1 | 65 | | -0.484601 | | 1 2 | 7 1 | 69 | | -0.213573 | | 2 1 | 1 2 | 32 | | -0.318132 | | 2 1 | 2 2 | 33 | | -0.388114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013147 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009326 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007789 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.011418 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010946 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.008622 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010090 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007014 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006451 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.008368 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009111 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007276 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007874 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009666 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010946 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008965 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010078 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007046 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006437 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018143 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017429 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008979 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008280 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010072 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.009705 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008657 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008093 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013324 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010242 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010859 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.006948 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009232 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007473 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.021001 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.010871 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.009480 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.007824 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.016707 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.013520 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.022201 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.017766 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.016621 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.013241 | | 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.009516 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006609 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010900 | | 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.007603 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.010190 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.012913 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.008024 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009488 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.013640 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.016877 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.009800 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.011771 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010328 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012523 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.007269 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.008921 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.008002 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.007087 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (-) 11717 | 0.006509 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.006893 | | 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | -0.006791 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.009536 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.007756 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009221 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.010576 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015062 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.015272 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007694 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006921 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.009511 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.010563 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.007668 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.008506 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.011570 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.013191 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.009396 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.010895 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.007623 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.009045 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.007477 | | 1 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006630 | | 1 1 2 1 | 17 45 1 1 | 79 45 | (-) 5975 | 0.006985 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | 0.007592 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.006716 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.007483 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.007978 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.006380 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.006401 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.007538 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.013269 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.015642 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.010595 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.012054 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.016943 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.019963 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.012945 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.015039 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.011936 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.014175 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.008951 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.010751 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.006651 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.007884 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.013078 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.015894 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.019036 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.016635 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.008842 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007866 | | 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | 0.006502 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.017211 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.012345 | | 1 1 2 1 | 41 33 1 2 | 103 89 | (-) 11895 | -0.006815 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018774 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.014774 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.012831 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.014299 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.016103 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.007203 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.019014 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.023504 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.013352 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.010637 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018197 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.014016 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014235 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.008337 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.006354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3830 % Double Excitation Contribution (+/-): 0.7258 % / 1.8912 % ||T1||/||T2|| : 6.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.375603 | | 1 2 | 3 1 | 65 | | -0.310767 | | 2 1 | 1 2 | 32 | | 0.481849 | | 2 1 | 2 2 | 33 | | 0.620718 | | 2 1 | 4 2 | 35 | | -0.252421 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006932 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007344 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006590 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.020270 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.014603 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.010487 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.012037 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.017157 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.016982 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.013846 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.015446 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.008892 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010726 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.008103 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009791 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.006837 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008499 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006502 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006951 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012708 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013838 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.011058 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.011976 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.014643 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.016581 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.013604 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.015325 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008711 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010607 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.008158 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009754 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006825 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008459 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007496 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027290 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.027611 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014289 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.013200 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006583 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.009444 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009282 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.015223 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.013554 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013713 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.013276 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.020430 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.014951 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017412 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.011814 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.014473 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.010243 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.012058 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007133 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.006970 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008164 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.013851 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.007173 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.010618 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008786 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.014276 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.011516 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.010728 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.008586 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.006955 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.006527 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.008289 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.008771 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.010846 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.007548 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.006669 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.008062 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.015510 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008309 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.017469 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.006672 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.023650 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.023286 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.011693 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.010509 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.007647 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.006533 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.008497 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | -0.006982 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.009068 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.008058 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.010029 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.007553 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.008182 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015212 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016861 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.012263 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.013570 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.018538 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.021109 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.015057 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.017382 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.012262 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.014569 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009957 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011964 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.007916 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.009983 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.009123 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.009538 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.008634 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.010181 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006898 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007846 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.011035 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.012993 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.008431 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.009790 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.007779 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.009224 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.006996 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.007083 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.007747 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.010886 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.010931 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.011140 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.007041 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.011982 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.008970 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.016922 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | 0.009007 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.019624 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.009600 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.010707 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.014427 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.008125 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006803 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.011424 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.008912 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.009037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.006471 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299465 8.148849 2 0.370589 10.084232 3 0.373525 10.164128 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.376082631216661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3548 % Double Excitation Contribution (+/-): 0.6957 % / 1.9495 % ||T1||/||T2|| : 6.0666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.771358 | | 2 1 | 2 2 | 33 | | -0.538023 | | 2 1 | 4 2 | 35 | | 0.207629 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.036020 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.035682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4763 % Double Excitation Contribution (+/-): 0.6727 % / 1.8509 % ||T1||/||T2|| : 6.2149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.577508 | | 1 2 | 3 1 | 65 | | -0.484557 | | 1 2 | 7 1 | 69 | | -0.213553 | | 2 1 | 1 2 | 32 | | -0.318195 | | 2 1 | 2 2 | 33 | | -0.388205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013150 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009328 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007790 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.011421 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010948 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.008623 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010093 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007015 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006453 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.008370 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009113 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007277 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007875 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009668 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010948 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008967 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010080 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007048 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006438 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018147 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017433 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008981 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008282 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010074 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.009707 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008659 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008095 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013327 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010244 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010862 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.006949 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009234 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007475 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.020999 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.010870 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.009479 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.007824 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.016705 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.013519 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.022199 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.017764 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.016619 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.013240 | | 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.009515 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006609 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010899 | | 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.007603 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.010189 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.012912 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.008024 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009487 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.013639 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.016876 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.009799 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.011770 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010327 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012522 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.007269 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.008920 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.008001 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.007086 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (-) 11717 | 0.006509 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.006892 | | 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | -0.006790 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.009536 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.007755 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009223 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.010579 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015065 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.015275 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007695 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006922 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.009513 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.010566 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.007670 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.008508 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.011573 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.013194 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.009398 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.010897 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.007625 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.009048 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.007478 | | 1 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006631 | | 1 1 2 1 | 17 45 1 1 | 79 45 | (-) 5975 | 0.006986 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | 0.007593 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.006717 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.007482 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.007977 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.006380 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.006400 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.007537 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.013268 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.015641 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.010594 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.012053 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.016941 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.019961 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.012944 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.015038 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.011934 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.014174 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.008950 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.010750 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.006651 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.007884 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.013077 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.015893 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.019034 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.016634 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.008841 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007865 | | 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | 0.006501 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.017209 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.012344 | | 1 1 2 1 | 41 33 1 2 | 103 89 | (-) 11895 | -0.006815 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018772 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.014773 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.012834 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.014301 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.016101 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.007202 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.019013 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.023502 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.013350 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.010636 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018196 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.014015 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014234 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.008336 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.006354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3830 % Double Excitation Contribution (+/-): 0.7258 % / 1.8912 % ||T1||/||T2|| : 6.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.375685 | | 1 2 | 3 1 | 65 | | -0.310835 | | 2 1 | 1 2 | 32 | | 0.481798 | | 2 1 | 2 2 | 33 | | 0.620668 | | 2 1 | 4 2 | 35 | | -0.252399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006931 | | 2 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007343 | | 2 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006589 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | 0.020268 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.014601 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (+) 5509 | -0.010486 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.012036 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | -0.017155 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.016981 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | -0.013845 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.015444 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (+) 5514 | -0.008891 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010725 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (+) 5516 | -0.008102 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009790 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (+) 5518 | -0.006836 | | 2 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008498 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (+) 5538 | -0.006501 | | 2 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006950 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.012707 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.013837 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.011057 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.011975 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.014641 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.016579 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.013602 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.015324 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008710 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010606 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.008157 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009753 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006824 | | 2 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008458 | | 2 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007495 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027288 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.027609 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014288 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.013199 | | 2 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006583 | | 2 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.009444 | | 2 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.009282 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.015221 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | -0.013553 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013712 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | -0.013275 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.020429 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | -0.014949 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017411 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | -0.011813 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.014472 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (+) 5690 | -0.010242 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.012057 | | 2 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.007132 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (+) 6063 | 0.006969 | | 2 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.008164 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.013854 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.007175 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.010620 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.008788 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.014279 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.011519 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.010730 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.008588 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.006956 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.006529 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.008291 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.008773 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.010848 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.007549 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.006670 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.008064 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.015508 | | 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.008308 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.017468 | | 1 1 2 1 | 34 41 1 1 | 96 41 | (-) 5456 | 0.006672 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.023648 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.023283 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | -0.011692 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | 0.010508 | | 1 1 2 1 | 56 41 1 1 | 118 41 | (-) 5478 | -0.007646 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (+) 5576 | 0.006532 | | 1 1 2 1 | 20 42 1 1 | 82 42 | (-) 5576 | -0.008497 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (+) 5582 | -0.006982 | | 1 1 2 1 | 26 42 1 1 | 88 42 | (-) 5582 | 0.009067 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (+) 5692 | -0.008057 | | 1 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.010028 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (+) 5712 | -0.007552 | | 1 1 2 1 | 22 43 1 1 | 84 43 | (-) 5712 | 0.008181 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | 0.015211 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | -0.016860 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | -0.012262 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | 0.013569 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | -0.018537 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | 0.021107 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | -0.015056 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | 0.017381 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | -0.012261 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | 0.014568 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (+) 5721 | -0.009957 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | 0.011963 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (+) 5723 | -0.007915 | | 1 1 2 1 | 33 43 1 1 | 95 43 | (-) 5723 | 0.009982 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | -0.009122 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | -0.009537 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.008636 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.010183 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.006899 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.007848 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.011038 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.012995 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.008433 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.009792 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.007781 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.009226 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.006998 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.007084 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.007749 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.010889 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.010934 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.011143 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.007042 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.011985 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.008973 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | -0.016920 | | 4 1 3 1 | 14 42 1 1 | 132 42 | (-) 5626 | 0.009006 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | 0.019622 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.009602 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.010710 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.014430 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.008127 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.006805 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.011427 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.008914 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.009039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.006471 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299473 8.149064 2 0.370595 10.084397 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.379012691257159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3578 % Double Excitation Contribution (+/-): 0.6949 % / 1.9473 % ||T1||/||T2|| : 6.0702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.771375 | | 2 1 | 2 2 | 33 | | -0.538031 | | 2 1 | 4 2 | 35 | | 0.207628 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.035989 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.035665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4790 % Double Excitation Contribution (+/-): 0.6719 % / 1.8491 % ||T1||/||T2|| : 6.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 63 | | 0.577506 | | 1 2 | 3 1 | 65 | | -0.484572 | | 1 2 | 7 1 | 69 | | -0.213548 | | 2 1 | 1 2 | 32 | | -0.318222 | | 2 1 | 2 2 | 33 | | -0.388208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 42 1 1 | 14 42 | (+) 5508 | -0.013135 | | 2 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009318 | | 2 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007783 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (+) 5510 | 0.011411 | | 2 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010940 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (+) 5513 | 0.008618 | | 2 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010087 | | 2 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007013 | | 2 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006452 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.008360 | | 2 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009104 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | 0.007269 | | 2 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007868 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.009660 | | 2 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010940 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008961 | | 2 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010075 | | 2 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007045 | | 2 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006437 | | 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018132 | | 2 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017423 | | 2 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008978 | | 2 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008280 | | 2 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010064 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (+) 5683 | 0.009700 | | 2 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008651 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (+) 5684 | 0.008090 | | 2 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013317 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (+) 5687 | 0.010239 | | 2 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010856 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (+) 5688 | 0.006947 | | 2 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009230 | | 2 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007473 | | 2 1 1 1 | 3 26 1 2 | 3 82 | (-) 10857 | 0.020987 | | 2 1 1 1 | 8 26 1 2 | 8 82 | (-) 10862 | -0.010866 | | 2 1 1 1 | 11 26 1 2 | 11 82 | (-) 10865 | 0.009477 | | 2 1 1 1 | 16 26 2 2 | 47 82 | (-) 10901 | 0.007815 | | 2 1 1 1 | 17 26 2 2 | 48 82 | (-) 10902 | -0.016691 | | 2 1 1 1 | 18 26 2 2 | 49 82 | (-) 10903 | 0.013510 | | 2 1 1 1 | 19 26 2 2 | 50 82 | (-) 10904 | 0.022189 | | 2 1 1 1 | 22 26 2 2 | 53 82 | (-) 10907 | 0.017756 | | 2 1 1 1 | 23 26 2 2 | 54 82 | (-) 10908 | 0.016615 | | 2 1 1 1 | 25 26 2 2 | 56 82 | (-) 10910 | 0.013238 | | 2 1 1 1 | 27 26 2 2 | 58 82 | (-) 10912 | 0.009515 | | 2 1 1 1 | 28 28 1 2 | 28 84 | (-) 11150 | -0.006607 | | 2 1 1 1 | 2 29 1 2 | 2 85 | (-) 11258 | -0.010898 | | 2 1 1 1 | 4 29 1 2 | 4 85 | (-) 11260 | -0.007602 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (+) 11281 | -0.010182 | | 2 1 1 1 | 25 29 1 2 | 25 85 | (-) 11281 | 0.012904 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (+) 11282 | 0.008018 | | 2 1 1 1 | 26 29 1 2 | 26 85 | (-) 11282 | -0.009481 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (+) 11283 | 0.013631 | | 2 1 1 1 | 27 29 1 2 | 27 85 | (-) 11283 | -0.016868 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (+) 11286 | 0.009795 | | 2 1 1 1 | 30 29 1 2 | 30 85 | (-) 11286 | -0.011766 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (+) 11287 | 0.010323 | | 2 1 1 1 | 31 29 1 2 | 31 85 | (-) 11287 | -0.012519 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (+) 11289 | 0.007267 | | 2 1 1 1 | 2 29 2 2 | 33 85 | (-) 11289 | -0.008919 | | 2 1 1 1 | 26 32 2 2 | 57 88 | (+) 11715 | 0.007994 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (+) 11717 | -0.007079 | | 2 1 1 1 | 28 32 2 2 | 59 88 | (-) 11717 | 0.006503 | | 2 1 1 1 | 22 34 1 2 | 22 90 | (-) 11948 | -0.006890 | | 2 1 1 1 | 22 34 2 2 | 53 90 | (-) 11979 | -0.006788 | | 2 1 1 1 | 1 48 1 2 | 1 104 | (+) 13803 | -0.009532 | | 2 1 1 1 | 3 48 1 2 | 3 104 | (+) 13805 | 0.007752 | | 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.009210 | | 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.010564 | | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.015052 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.015266 | | 1 1 2 1 | 46 41 1 1 | 108 41 | (-) 5468 | 0.007693 | | 1 1 2 1 | 49 41 1 1 | 111 41 | (-) 5471 | -0.006920 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (+) 5713 | -0.009504 | | 1 1 2 1 | 23 43 1 1 | 85 43 | (-) 5713 | 0.010556 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (+) 5714 | 0.007663 | | 1 1 2 1 | 24 43 1 1 | 86 43 | (-) 5714 | -0.008501 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (+) 5715 | 0.011564 | | 1 1 2 1 | 25 43 1 1 | 87 43 | (-) 5715 | -0.013185 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (+) 5718 | 0.009392 | | 1 1 2 1 | 28 43 1 1 | 90 43 | (-) 5718 | -0.010892 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (+) 5719 | 0.007622 | | 1 1 2 1 | 29 43 1 1 | 91 43 | (-) 5719 | -0.009044 | | 1 1 2 1 | 31 43 1 1 | 93 43 | (-) 5721 | -0.007477 | | 1 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006629 | | 1 1 2 1 | 17 45 1 1 | 79 45 | (-) 5975 | 0.006980 | | 1 1 2 1 | 21 45 1 1 | 83 45 | (-) 5979 | 0.007590 | | 1 1 2 1 | 27 45 1 1 | 89 45 | (-) 5985 | 0.006716 | | 1 1 2 1 | 14 25 1 2 | 76 81 | (-) 10796 | -0.007479 | | 1 1 2 1 | 20 25 1 2 | 82 81 | (-) 10802 | 0.007975 | | 1 1 2 1 | 1 26 1 2 | 63 82 | (-) 10917 | 0.006381 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (+) 10932 | -0.006394 | | 1 1 2 1 | 16 26 1 2 | 78 82 | (-) 10932 | 0.007530 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (+) 10933 | 0.013256 | | 1 1 2 1 | 17 26 1 2 | 79 82 | (-) 10933 | -0.015628 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (+) 10934 | -0.010586 | | 1 1 2 1 | 18 26 1 2 | 80 82 | (-) 10934 | 0.012043 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (+) 10935 | -0.016930 | | 1 1 2 1 | 19 26 1 2 | 81 82 | (-) 10935 | 0.019950 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (+) 10938 | -0.012937 | | 1 1 2 1 | 22 26 1 2 | 84 82 | (-) 10938 | 0.015031 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (+) 10939 | -0.011930 | | 1 1 2 1 | 23 26 1 2 | 85 82 | (-) 10939 | 0.014170 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (+) 10941 | -0.008949 | | 1 1 2 1 | 25 26 1 2 | 87 82 | (-) 10941 | 0.010749 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (+) 10943 | -0.006650 | | 1 1 2 1 | 27 26 1 2 | 89 82 | (-) 10943 | 0.007883 | | 1 1 2 1 | 9 28 1 2 | 71 84 | (-) 11193 | 0.013062 | | 1 1 2 1 | 11 28 1 2 | 73 84 | (-) 11195 | -0.015878 | | 1 1 2 1 | 15 28 1 2 | 77 84 | (-) 11199 | -0.019021 | | 1 1 2 1 | 21 28 1 2 | 83 84 | (-) 11205 | -0.016626 | | 1 1 2 1 | 26 28 1 2 | 88 84 | (-) 11210 | 0.008839 | | 1 1 2 1 | 29 28 1 2 | 91 84 | (-) 11213 | -0.007863 | | 1 1 2 1 | 1 32 1 2 | 63 88 | (-) 11721 | 0.006498 | | 1 1 2 1 | 35 33 1 2 | 97 89 | (+) 11889 | 0.017189 | | 1 1 2 1 | 37 33 1 2 | 99 89 | (+) 11891 | -0.012332 | | 1 1 2 1 | 41 33 1 2 | 103 89 | (-) 11895 | -0.006813 | | 1 1 2 1 | 7 41 1 2 | 69 97 | (+) 12933 | 0.018758 | | 1 1 2 1 | 9 41 1 2 | 71 97 | (+) 12935 | -0.014763 | | 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.012817 | | 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.014287 | | 4 1 3 1 | 7 25 1 2 | 125 81 | (-) 10845 | -0.016079 | | 4 1 3 1 | 8 25 1 2 | 126 81 | (-) 10846 | 0.007194 | | 4 1 3 1 | 9 25 1 2 | 127 81 | (-) 10847 | 0.018990 | | 4 1 3 1 | 13 25 1 2 | 131 81 | (-) 10851 | 0.023481 | | 4 1 3 1 | 10 28 1 2 | 128 84 | (-) 11250 | 0.013344 | | 4 1 3 1 | 11 28 1 2 | 129 84 | (-) 11251 | -0.010630 | | 4 1 3 1 | 12 28 1 2 | 130 84 | (-) 11252 | -0.018186 | | 4 1 3 1 | 15 28 1 2 | 133 84 | (-) 11255 | -0.014010 | | 4 1 3 1 | 16 28 1 2 | 134 84 | (-) 11256 | -0.014231 | | 4 1 3 1 | 3 51 1 2 | 121 107 | (+) 14325 | 0.008334 | | 4 1 3 1 | 5 51 1 2 | 123 107 | (+) 14327 | -0.006834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.006351 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299465 8.148855 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.450142550128362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4178 % Double Excitation Contribution (+/-): 0.6793 % / 1.9029 % ||T1||/||T2|| : 6.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 32 | | 0.771698 | | 2 1 | 2 2 | 33 | | -0.538120 | | 2 1 | 4 2 | 35 | | 0.207636 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.035279 | | 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | 0.035297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032139 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 36046 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.378001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3011987064 8.1960337229 2 0.3731386966 10.1536204381 3 0.3766312331 10.2486571897 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.448408780674896 @@ 3 2 -106.376468790410428 @@ 3 3 -106.372976253945410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3399 % Double Excitation Contribution : 7.6601 % ||T1||/||T2|| : 3.4720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.764236 | | 3 1 | 2 2 | 33 | | -0.514705 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.071753 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.070715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192187 Printed all double excitations greater than 0.055354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4856 % Double Excitation Contribution : 7.5144 % ||T1||/||T2|| : 3.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | -0.331197 | | 1 3 | 3 1 | 81 | | 0.273507 | | 3 1 | 1 2 | 32 | | 0.483450 | | 3 1 | 2 2 | 33 | | 0.630274 | | 3 1 | 4 2 | 35 | | -0.255777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056624 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4603 % Double Excitation Contribution : 7.5397 % ||T1||/||T2|| : 3.5019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.606761 | | 1 3 | 3 1 | 81 | | -0.492610 | | 1 3 | 7 1 | 85 | | -0.199034 | | 3 1 | 1 2 | 32 | | 0.247614 | | 3 1 | 2 2 | 33 | | 0.363622 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.014209 | | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.012343 | | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.016995 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.015839 | | 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.013230 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.012441 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.016423 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.015899 | | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034001 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.032782 | | 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.016795 | | 3 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.015627 | | 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011008 | | 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.019874 | | 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.016017 | | 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.024837 | | 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.020426 | | 3 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.017121 | | 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.014008 | | 3 1 1 1 | 15 46 2 2 | 46 102 | 13580 | 0.015695 | | 3 1 1 1 | 21 46 2 2 | 52 102 | 13586 | -0.016764 | | 3 1 1 1 | 17 47 1 2 | 17 103 | 13685 | -0.015717 | | 3 1 1 1 | 18 47 1 2 | 18 103 | 13686 | 0.032628 | | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.025368 | | 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | -0.041721 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.031623 | | 3 1 1 1 | 24 47 1 2 | 24 103 | 13692 | -0.029627 | | 3 1 1 1 | 26 47 1 2 | 26 103 | 13694 | -0.022515 | | 3 1 1 1 | 28 47 1 2 | 28 103 | 13696 | -0.016513 | | 3 1 1 1 | 17 47 2 2 | 48 103 | 13716 | -0.018279 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.038572 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.029561 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.049972 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.038253 | | 3 1 1 1 | 24 47 2 2 | 55 103 | 13723 | -0.036399 | | 3 1 1 1 | 26 47 2 2 | 57 103 | 13725 | -0.028414 | | 3 1 1 1 | 28 47 2 2 | 59 103 | 13727 | -0.020422 | | 3 1 1 1 | 31 47 2 2 | 62 103 | 13730 | -0.013049 | | 3 1 1 1 | 10 49 2 2 | 41 105 | 13977 | -0.029329 | | 3 1 1 1 | 11 49 2 2 | 42 105 | 13978 | 0.012102 | | 3 1 1 1 | 12 49 2 2 | 43 105 | 13979 | 0.034360 | | 3 1 1 1 | 16 49 2 2 | 47 105 | 13983 | 0.039843 | | 3 1 1 1 | 22 49 2 2 | 53 105 | 13989 | 0.034245 | | 3 1 1 1 | 27 49 2 2 | 58 105 | 13994 | -0.018150 | | 3 1 1 1 | 30 49 2 2 | 61 105 | 13997 | 0.016068 | | 3 1 1 1 | 1 50 1 2 | 1 106 | 14071 | 0.031287 | | 3 1 1 1 | 3 50 1 2 | 3 106 | 14073 | 0.023054 | | 3 1 1 1 | 5 50 1 2 | 5 106 | 14075 | 0.016072 | | 3 1 1 1 | 2 53 2 2 | 33 109 | 14505 | -0.011693 | | 3 1 1 1 | 21 55 1 2 | 21 111 | 14761 | -0.013860 | | 3 1 1 1 | 23 55 1 2 | 23 111 | 14763 | 0.017504 | | 3 1 1 1 | 27 55 1 2 | 27 111 | 14767 | 0.013255 | | 4 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011685 | | 4 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.011649 | | 4 1 2 1 | 2 47 1 2 | 64 103 | 13732 | -0.013487 | | 4 1 2 1 | 5 54 1 2 | 67 110 | 14673 | -0.013402 | | 4 1 2 1 | 7 54 1 2 | 69 110 | 14675 | 0.015384 | | 4 1 2 1 | 11 54 1 2 | 73 110 | 14679 | 0.015162 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.014155 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.016276 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.023547 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.023876 | | 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | 0.012028 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.024377 | | 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.011478 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.027089 | | 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | 0.022316 | | 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.015709 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.026317 | | 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.020326 | | 1 1 3 1 | 13 43 1 1 | 91 43 | 5719 | -0.017833 | | 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.014100 | | 1 1 3 1 | 17 43 1 1 | 95 43 | 5723 | -0.011773 | | 1 1 3 1 | 1 45 1 1 | 79 45 | 5975 | 0.012014 | | 1 1 3 1 | 5 45 1 1 | 83 45 | 5979 | 0.012069 | | 1 1 3 1 | 43 35 1 2 | 121 91 | 12181 | 0.011549 | | 1 1 3 1 | 17 46 1 2 | 95 102 | 13629 | 0.035955 | | 1 1 3 1 | 18 46 1 2 | 96 102 | 13630 | -0.016071 | | 1 1 3 1 | 19 46 1 2 | 97 102 | 13631 | -0.041658 | | 1 1 3 1 | 23 46 1 2 | 101 102 | 13635 | -0.050514 | | 1 1 3 1 | 29 46 1 2 | 107 102 | 13641 | -0.044578 | | 1 1 3 1 | 34 46 1 2 | 112 102 | 13646 | 0.022999 | | 1 1 3 1 | 37 46 1 2 | 115 102 | 13649 | -0.019981 | | 1 1 3 1 | 42 46 1 2 | 120 102 | 13654 | -0.011110 | | 1 1 3 1 | 44 46 1 2 | 122 102 | 13656 | 0.013293 | | 1 1 3 1 | 48 48 1 2 | 126 104 | 13928 | -0.012474 | | 1 1 3 1 | 54 48 1 2 | 132 104 | 13934 | 0.013420 | | 1 1 3 1 | 19 49 1 2 | 97 105 | 14033 | 0.012233 | | 1 1 3 1 | 20 49 1 2 | 98 105 | 14034 | -0.025870 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.019258 | | 1 1 3 1 | 22 49 1 2 | 100 105 | 14036 | 0.033986 | | 1 1 3 1 | 25 49 1 2 | 103 105 | 14039 | 0.023857 | | 1 1 3 1 | 26 49 1 2 | 104 105 | 14040 | 0.025312 | | 1 1 3 1 | 28 49 1 2 | 106 105 | 14042 | 0.018020 | | 1 1 3 1 | 30 49 1 2 | 108 105 | 14044 | 0.012701 | | 1 1 3 1 | 50 49 1 2 | 128 105 | 14064 | 0.014865 | | 1 1 3 1 | 51 49 1 2 | 129 105 | 14065 | -0.032143 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.023133 | | 1 1 3 1 | 53 49 1 2 | 131 105 | 14067 | 0.041911 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.029701 | | 1 1 3 1 | 8 53 1 2 | 86 109 | 14558 | -0.011798 | | 1 1 3 1 | 37 53 1 2 | 115 109 | 14587 | 0.011317 | | 1 1 3 1 | 39 53 1 2 | 117 109 | 14589 | -0.015329 | | 1 1 3 1 | 43 53 1 2 | 121 109 | 14593 | -0.012228 | | 1 1 3 1 | 1 54 1 2 | 79 110 | 14685 | 0.011654 | | 1 1 3 1 | 48 54 1 2 | 126 110 | 14732 | 0.012420 | | 1 2 3 2 | 25 1 1 1 | 103 113 | 15111 | -0.011082 | | 1 2 3 2 | 9 26 1 1 | 87 138 | 18445 | 0.011549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192313 Printed all double excitations greater than 0.010983 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301197 8.195998 2 0.373137 10.153570 3 0.376630 10.248621 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.372977589894845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3399 % Double Excitation Contribution : 7.6601 % ||T1||/||T2|| : 3.4720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.764237 | | 3 1 | 2 2 | 33 | | -0.514703 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.071753 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.070715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192187 Printed all double excitations greater than 0.055354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4856 % Double Excitation Contribution : 7.5144 % ||T1||/||T2|| : 3.5082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | -0.331203 | | 1 3 | 3 1 | 81 | | 0.273512 | | 3 1 | 1 2 | 32 | | 0.483446 | | 3 1 | 2 2 | 33 | | 0.630272 | | 3 1 | 4 2 | 35 | | -0.255776 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056624 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.192339 Printed all double excitations greater than 0.054825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4603 % Double Excitation Contribution : 7.5397 % ||T1||/||T2|| : 3.5019 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.606758 | | 1 3 | 3 1 | 81 | | -0.492608 | | 1 3 | 7 1 | 85 | | -0.199033 | | 3 1 | 1 2 | 32 | | 0.247614 | | 3 1 | 2 2 | 33 | | 0.363630 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 42 1 1 | 14 42 | 5508 | 0.014209 | | 3 1 1 1 | 15 42 1 1 | 15 42 | 5509 | -0.012343 | | 3 1 1 1 | 16 42 1 1 | 16 42 | 5510 | -0.016995 | | 3 1 1 1 | 19 42 1 1 | 19 42 | 5513 | -0.015839 | | 3 1 1 1 | 14 42 2 1 | 45 42 | 5539 | 0.013230 | | 3 1 1 1 | 15 42 2 1 | 46 42 | 5540 | -0.012441 | | 3 1 1 1 | 16 42 2 1 | 47 42 | 5541 | -0.016423 | | 3 1 1 1 | 19 42 2 1 | 50 42 | 5544 | -0.015899 | | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.034002 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.032783 | | 3 1 1 1 | 14 43 1 1 | 14 43 | 5642 | 0.016796 | | 3 1 1 1 | 17 43 1 1 | 17 43 | 5645 | -0.015627 | | 3 1 1 1 | 24 43 1 1 | 24 43 | 5652 | 0.011008 | | 3 1 1 1 | 23 43 2 1 | 54 43 | 5682 | 0.019875 | | 3 1 1 1 | 24 43 2 1 | 55 43 | 5683 | -0.016018 | | 3 1 1 1 | 25 43 2 1 | 56 43 | 5684 | -0.024838 | | 3 1 1 1 | 28 43 2 1 | 59 43 | 5687 | -0.020427 | | 3 1 1 1 | 29 43 2 1 | 60 43 | 5688 | -0.017121 | | 3 1 1 1 | 31 43 2 1 | 62 43 | 5690 | -0.014008 | | 3 1 1 1 | 15 46 2 2 | 46 102 | 13580 | 0.015695 | | 3 1 1 1 | 21 46 2 2 | 52 102 | 13586 | -0.016764 | | 3 1 1 1 | 17 47 1 2 | 17 103 | 13685 | -0.015717 | | 3 1 1 1 | 18 47 1 2 | 18 103 | 13686 | 0.032628 | | 3 1 1 1 | 19 47 1 2 | 19 103 | 13687 | -0.025367 | | 3 1 1 1 | 20 47 1 2 | 20 103 | 13688 | -0.041721 | | 3 1 1 1 | 23 47 1 2 | 23 103 | 13691 | -0.031623 | | 3 1 1 1 | 24 47 1 2 | 24 103 | 13692 | -0.029627 | | 3 1 1 1 | 26 47 1 2 | 26 103 | 13694 | -0.022515 | | 3 1 1 1 | 28 47 1 2 | 28 103 | 13696 | -0.016513 | | 3 1 1 1 | 17 47 2 2 | 48 103 | 13716 | -0.018279 | | 3 1 1 1 | 18 47 2 2 | 49 103 | 13717 | 0.038571 | | 3 1 1 1 | 19 47 2 2 | 50 103 | 13718 | -0.029561 | | 3 1 1 1 | 20 47 2 2 | 51 103 | 13719 | -0.049971 | | 3 1 1 1 | 23 47 2 2 | 54 103 | 13722 | -0.038253 | | 3 1 1 1 | 24 47 2 2 | 55 103 | 13723 | -0.036399 | | 3 1 1 1 | 26 47 2 2 | 57 103 | 13725 | -0.028414 | | 3 1 1 1 | 28 47 2 2 | 59 103 | 13727 | -0.020422 | | 3 1 1 1 | 31 47 2 2 | 62 103 | 13730 | -0.013049 | | 3 1 1 1 | 10 49 2 2 | 41 105 | 13977 | -0.029329 | | 3 1 1 1 | 11 49 2 2 | 42 105 | 13978 | 0.012102 | | 3 1 1 1 | 12 49 2 2 | 43 105 | 13979 | 0.034360 | | 3 1 1 1 | 16 49 2 2 | 47 105 | 13983 | 0.039843 | | 3 1 1 1 | 22 49 2 2 | 53 105 | 13989 | 0.034244 | | 3 1 1 1 | 27 49 2 2 | 58 105 | 13994 | -0.018150 | | 3 1 1 1 | 30 49 2 2 | 61 105 | 13997 | 0.016068 | | 3 1 1 1 | 1 50 1 2 | 1 106 | 14071 | 0.031287 | | 3 1 1 1 | 3 50 1 2 | 3 106 | 14073 | 0.023054 | | 3 1 1 1 | 5 50 1 2 | 5 106 | 14075 | 0.016072 | | 3 1 1 1 | 2 53 2 2 | 33 109 | 14505 | -0.011693 | | 3 1 1 1 | 21 55 1 2 | 21 111 | 14761 | -0.013860 | | 3 1 1 1 | 23 55 1 2 | 23 111 | 14763 | 0.017504 | | 3 1 1 1 | 27 55 1 2 | 27 111 | 14767 | 0.013255 | | 4 1 2 1 | 2 43 1 1 | 64 43 | 5692 | -0.011685 | | 4 1 2 1 | 15 45 1 1 | 77 45 | 5973 | -0.011650 | | 4 1 2 1 | 2 47 1 2 | 64 103 | 13732 | -0.013487 | | 4 1 2 1 | 5 54 1 2 | 67 110 | 14673 | -0.013402 | | 4 1 2 1 | 7 54 1 2 | 69 110 | 14675 | 0.015384 | | 4 1 2 1 | 11 54 1 2 | 73 110 | 14679 | 0.015162 | | 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.014155 | | 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.016276 | | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.023547 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.023876 | | 1 1 3 1 | 30 41 1 1 | 108 41 | 5468 | 0.012028 | | 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | 0.024378 | | 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.011479 | | 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | -0.027090 | | 1 1 3 1 | 7 43 1 1 | 85 43 | 5713 | 0.022316 | | 1 1 3 1 | 8 43 1 1 | 86 43 | 5714 | -0.015709 | | 1 1 3 1 | 9 43 1 1 | 87 43 | 5715 | -0.026318 | | 1 1 3 1 | 12 43 1 1 | 90 43 | 5718 | -0.020326 | | 1 1 3 1 | 13 43 1 1 | 91 43 | 5719 | -0.017833 | | 1 1 3 1 | 15 43 1 1 | 93 43 | 5721 | -0.014101 | | 1 1 3 1 | 17 43 1 1 | 95 43 | 5723 | -0.011773 | | 1 1 3 1 | 1 45 1 1 | 79 45 | 5975 | 0.012014 | | 1 1 3 1 | 5 45 1 1 | 83 45 | 5979 | 0.012069 | | 1 1 3 1 | 43 35 1 2 | 121 91 | 12181 | 0.011549 | | 1 1 3 1 | 17 46 1 2 | 95 102 | 13629 | 0.035955 | | 1 1 3 1 | 18 46 1 2 | 96 102 | 13630 | -0.016071 | | 1 1 3 1 | 19 46 1 2 | 97 102 | 13631 | -0.041658 | | 1 1 3 1 | 23 46 1 2 | 101 102 | 13635 | -0.050514 | | 1 1 3 1 | 29 46 1 2 | 107 102 | 13641 | -0.044578 | | 1 1 3 1 | 34 46 1 2 | 112 102 | 13646 | 0.022999 | | 1 1 3 1 | 37 46 1 2 | 115 102 | 13649 | -0.019980 | | 1 1 3 1 | 42 46 1 2 | 120 102 | 13654 | -0.011110 | | 1 1 3 1 | 44 46 1 2 | 122 102 | 13656 | 0.013293 | | 1 1 3 1 | 48 48 1 2 | 126 104 | 13928 | -0.012474 | | 1 1 3 1 | 54 48 1 2 | 132 104 | 13934 | 0.013420 | | 1 1 3 1 | 19 49 1 2 | 97 105 | 14033 | 0.012232 | | 1 1 3 1 | 20 49 1 2 | 98 105 | 14034 | -0.025870 | | 1 1 3 1 | 21 49 1 2 | 99 105 | 14035 | 0.019258 | | 1 1 3 1 | 22 49 1 2 | 100 105 | 14036 | 0.033986 | | 1 1 3 1 | 25 49 1 2 | 103 105 | 14039 | 0.023857 | | 1 1 3 1 | 26 49 1 2 | 104 105 | 14040 | 0.025312 | | 1 1 3 1 | 28 49 1 2 | 106 105 | 14042 | 0.018020 | | 1 1 3 1 | 30 49 1 2 | 108 105 | 14044 | 0.012701 | | 1 1 3 1 | 50 49 1 2 | 128 105 | 14064 | 0.014865 | | 1 1 3 1 | 51 49 1 2 | 129 105 | 14065 | -0.032142 | | 1 1 3 1 | 52 49 1 2 | 130 105 | 14066 | 0.023133 | | 1 1 3 1 | 53 49 1 2 | 131 105 | 14067 | 0.041911 | | 1 1 3 1 | 56 49 1 2 | 134 105 | 14070 | 0.029701 | | 1 1 3 1 | 8 53 1 2 | 86 109 | 14558 | -0.011797 | | 1 1 3 1 | 37 53 1 2 | 115 109 | 14587 | 0.011317 | | 1 1 3 1 | 39 53 1 2 | 117 109 | 14589 | -0.015329 | | 1 1 3 1 | 43 53 1 2 | 121 109 | 14593 | -0.012228 | | 1 1 3 1 | 1 54 1 2 | 79 110 | 14685 | 0.011654 | | 1 1 3 1 | 48 54 1 2 | 126 110 | 14732 | 0.012420 | | 1 2 3 2 | 25 1 1 1 | 103 113 | 15111 | -0.011082 | | 1 2 3 2 | 9 26 1 1 | 87 138 | 18445 | 0.011549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.192313 Printed all double excitations greater than 0.010983 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301205 8.196201 2 0.373144 10.153778 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.376462994516288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3515 % Double Excitation Contribution : 7.6485 % ||T1||/||T2|| : 3.4748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.764287 | | 3 1 | 2 2 | 33 | | -0.514744 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.071667 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.070666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.192199 Printed all double excitations greater than 0.055312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4967 % Double Excitation Contribution : 7.5033 % ||T1||/||T2|| : 3.5111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | -0.331208 | | 1 3 | 3 1 | 81 | | 0.273531 | | 3 1 | 1 2 | 32 | | 0.483503 | | 3 1 | 2 2 | 33 | | 0.630307 | | 3 1 | 4 2 | 35 | | -0.255779 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | -0.056563 | | 3 1 1 1 | 9 43 1 1 | 9 43 | 5637 | -0.056010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.192350 Printed all double excitations greater than 0.054784 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301220 8.196621 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.448387213989065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5172 % Double Excitation Contribution : 7.4828 % ||T1||/||T2|| : 3.5162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.765122 | | 3 1 | 2 2 | 33 | | -0.515059 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.070281 | | 1 1 3 1 | 25 41 1 1 | 103 41 | 5463 | -0.069970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.192372 Printed all double excitations greater than 0.054710 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 71958 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.374073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2994695919 8.1489821238 2 0.3705930903 10.0843509658 3 0.3735296564 10.1642589932 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.450137895179722 @@ 3 2 -106.379014396754883 @@ 3 3 -106.376077830690051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3548 % Double Excitation Contribution (+/-): 0.6957 % / 1.9495 % ||T1||/||T2|| : 6.0667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.771354 | | 3 1 | 2 2 | 33 | | -0.538029 | | 3 1 | 4 2 | 35 | | 0.207631 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.036020 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.035682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4764 % Double Excitation Contribution (+/-): 0.6727 % / 1.8509 % ||T1||/||T2|| : 6.2150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.577561 | | 1 3 | 3 1 | 81 | | -0.484601 | | 1 3 | 7 1 | 85 | | -0.213573 | | 3 1 | 1 2 | 32 | | -0.318132 | | 3 1 | 2 2 | 33 | | -0.388114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009111 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007874 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010946 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010078 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007046 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006437 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013147 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009326 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007789 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011418 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010946 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008622 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010090 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007014 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006451 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018143 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017429 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008979 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008280 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010563 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008506 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013191 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010895 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009045 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007477 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.007483 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.007978 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.007538 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.015642 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.012054 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.019963 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.015039 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.014175 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.010751 | | 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.007884 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.007824 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.016707 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.013520 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.022201 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.017766 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.016621 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.013241 | | 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.009516 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.013078 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.015894 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.019036 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.016635 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.008842 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007866 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014235 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010900 | | 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.007603 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008002 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.007087 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (-) 14501 | 0.006509 | | 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | 0.006502 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.006893 | | 4 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006630 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.006380 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.017211 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.012345 | | 4 1 2 1 | 11 54 1 2 | 73 110 | (-) 14679 | -0.006815 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009221 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.010576 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015062 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.015272 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007694 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006921 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.012831 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.014299 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.010072 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.009705 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.008657 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008093 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.013324 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010242 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.010859 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.006948 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009232 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.007473 | | 1 1 3 1 | 1 45 1 1 | 79 45 | (-) 5975 | 0.006985 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | 0.007592 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.006716 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.016103 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.007203 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.019014 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.023504 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.021001 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.010871 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.009480 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006609 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.012913 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009488 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.016877 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.011771 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012523 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.008921 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.013352 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.010637 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018197 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.014016 | | 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | -0.006791 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018774 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.014774 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.009536 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.007756 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.008337 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006837 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.008965 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.009511 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.007668 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.011570 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.009396 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.007623 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.008368 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.007276 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.009666 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.010595 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.012945 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.009800 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.008951 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.007269 | | 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.006651 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.006401 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.008024 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.011936 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010328 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.013269 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.010190 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.016943 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.013640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.006354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3830 % Double Excitation Contribution (+/-): 0.7258 % / 1.8912 % ||T1||/||T2|| : 6.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.375603 | | 1 3 | 3 1 | 81 | | -0.310767 | | 3 1 | 1 2 | 32 | | 0.481849 | | 3 1 | 2 2 | 33 | | 0.620718 | | 3 1 | 4 2 | 35 | | -0.252421 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006932 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007344 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006951 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013838 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.011976 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.016581 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.015325 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010607 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009754 | | 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008459 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006590 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.020270 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.014603 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.010487 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.012037 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.017157 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.016982 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.013846 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.015446 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008892 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010726 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.008103 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009791 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006837 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008499 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007496 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027290 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.027611 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014289 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.013200 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006583 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.009444 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008182 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016861 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013570 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.021109 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017382 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.014569 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011964 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008164 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007133 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.010181 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007846 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.012993 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.009790 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.009224 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.006996 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.010618 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008786 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.014276 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.011516 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.010728 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.008586 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.007083 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.007747 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.010886 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.010931 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.009037 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.006955 | | 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.009983 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.011140 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.007041 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.015510 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008309 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.017469 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.006672 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.023650 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.023286 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.011693 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.010509 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.007647 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.006533 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.008497 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | -0.006982 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.009068 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.016922 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | 0.009007 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.019624 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.009282 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.015223 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.013554 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.013713 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.013276 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.020430 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.014951 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.017412 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.011814 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.014473 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.010243 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.012058 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.008058 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.010029 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.009123 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.009538 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.009600 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.010707 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.014427 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.013851 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.007173 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.008289 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.010846 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.007548 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.008062 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.008125 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006803 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.011424 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.008912 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.011982 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.008970 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.013604 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.008711 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.008158 | | 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.006825 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.006970 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.007553 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015212 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.012263 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.018538 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.015057 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.012262 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009957 | | 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.007916 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006502 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.012708 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.011058 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.014643 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006898 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.008431 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.007779 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.006669 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.008634 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.006527 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.011035 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.008771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.006471 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299465 8.148849 2 0.370589 10.084232 3 0.373525 10.164128 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.376082631216647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3548 % Double Excitation Contribution (+/-): 0.6957 % / 1.9495 % ||T1||/||T2|| : 6.0666 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.771358 | | 3 1 | 2 2 | 33 | | -0.538023 | | 3 1 | 4 2 | 35 | | 0.207629 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.036020 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.035682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197337 Printed all double excitations greater than 0.032528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4763 % Double Excitation Contribution (+/-): 0.6727 % / 1.8509 % ||T1||/||T2|| : 6.2149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.577508 | | 1 3 | 3 1 | 81 | | -0.484557 | | 1 3 | 7 1 | 85 | | -0.213553 | | 3 1 | 1 2 | 32 | | -0.318195 | | 3 1 | 2 2 | 33 | | -0.388205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009113 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007875 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010948 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010080 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007048 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006438 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013150 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009328 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007790 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011421 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010948 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008623 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010093 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007015 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006453 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018147 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017433 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008981 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008282 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010566 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008508 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013194 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010897 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009048 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007478 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.007482 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.007977 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.007537 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.015641 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.012053 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.019961 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.015038 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.014174 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.010750 | | 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.007884 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.007824 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.016705 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.013519 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.022199 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.017764 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.016619 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.013240 | | 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.009515 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.013077 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.015893 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.019034 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.016634 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.008841 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007865 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014234 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010899 | | 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.007603 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.008001 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.007086 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (-) 14501 | 0.006509 | | 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | 0.006501 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.006892 | | 4 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006631 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.006380 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.017209 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.012344 | | 4 1 2 1 | 11 54 1 2 | 73 110 | (-) 14679 | -0.006815 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009223 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.010579 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015065 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.015275 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007695 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006922 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.012834 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.014301 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.010074 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.009707 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.008659 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008095 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.013327 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010244 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.010862 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.006949 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009234 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.007475 | | 1 1 3 1 | 1 45 1 1 | 79 45 | (-) 5975 | 0.006986 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | 0.007593 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.006717 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.016101 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.007202 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.019013 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.023502 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.020999 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.010870 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.009479 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006609 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.012912 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009487 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.016876 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.011770 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012522 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.008920 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.013350 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.010636 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018196 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.014015 | | 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | -0.006790 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018772 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.014773 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.009536 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.007755 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.008336 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006836 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.008967 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.009513 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.007670 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.011573 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.009398 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.007625 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.008370 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.007277 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.009668 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.010594 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.012944 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.009799 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.008950 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.007269 | | 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.006651 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.006400 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.008024 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.011934 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010327 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.013268 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.010189 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.016941 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.013639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.197460 Printed all double excitations greater than 0.006354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3830 % Double Excitation Contribution (+/-): 0.7258 % / 1.8912 % ||T1||/||T2|| : 6.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.375685 | | 1 3 | 3 1 | 81 | | -0.310835 | | 3 1 | 1 2 | 32 | | 0.481798 | | 3 1 | 2 2 | 33 | | 0.620668 | | 3 1 | 4 2 | 35 | | -0.252399 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 41 2 1 | 42 41 | (-) 5402 | -0.006931 | | 3 1 1 1 | 17 41 2 1 | 48 41 | (-) 5408 | 0.007343 | | 3 1 1 1 | 13 42 1 1 | 13 42 | (-) 5507 | 0.006950 | | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | -0.013837 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | 0.011975 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | 0.016579 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | 0.015324 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | 0.010606 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | 0.009753 | | 3 1 1 1 | 24 42 1 1 | 24 42 | (-) 5518 | 0.008458 | | 3 1 1 1 | 13 42 2 1 | 44 42 | (-) 5538 | 0.006589 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | 0.020268 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | -0.014601 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (+) 5540 | -0.010486 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | 0.012036 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | -0.017155 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | 0.016981 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | -0.013845 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | 0.015444 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (+) 5545 | -0.008891 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | 0.010725 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (+) 5547 | -0.008102 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | 0.009790 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (+) 5549 | -0.006836 | | 3 1 1 1 | 24 42 2 1 | 55 42 | (-) 5549 | 0.008498 | | 3 1 1 1 | 2 43 1 1 | 2 43 | (-) 5630 | 0.007495 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | 0.027288 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | 0.027609 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | -0.014288 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | 0.013199 | | 3 1 1 1 | 22 43 1 1 | 22 43 | (-) 5650 | 0.006583 | | 3 1 1 1 | 24 43 1 1 | 24 43 | (-) 5652 | -0.009444 | | 3 1 1 1 | 22 43 2 1 | 53 43 | (-) 5681 | 0.008181 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | -0.016860 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | 0.013569 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | 0.021107 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | 0.017381 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | 0.014568 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | 0.011963 | | 3 1 1 1 | 2 46 1 1 | 2 46 | (-) 6032 | -0.008164 | | 3 1 1 1 | 2 46 2 1 | 33 46 | (-) 6063 | -0.007132 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.010183 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.007848 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.012995 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.009792 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.009226 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.006998 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.010620 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.008788 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.014279 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.011519 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.010730 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.008588 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.007084 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.007749 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.010889 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.010934 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.009039 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.006956 | | 4 1 2 1 | 2 43 1 1 | 64 43 | (-) 5692 | 0.009982 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.011143 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.007042 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.015508 | | 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.008308 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.017468 | | 1 1 3 1 | 18 41 1 1 | 96 41 | (-) 5456 | 0.006672 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.023648 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.023283 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | -0.011692 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | 0.010508 | | 1 1 3 1 | 40 41 1 1 | 118 41 | (-) 5478 | -0.007646 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (+) 5576 | 0.006532 | | 1 1 3 1 | 4 42 1 1 | 82 42 | (-) 5576 | -0.008497 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (+) 5582 | -0.006982 | | 1 1 3 1 | 10 42 1 1 | 88 42 | (-) 5582 | 0.009067 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | -0.016920 | | 1 1 3 1 | 54 42 1 1 | 132 42 | (-) 5626 | 0.009006 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | 0.019622 | | 1 1 3 1 | 6 43 1 1 | 84 43 | (-) 5712 | 0.009282 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | -0.015221 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | -0.013553 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | 0.013712 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | -0.013275 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | 0.020429 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | -0.014949 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | 0.017411 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | -0.011813 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | 0.014472 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (+) 5721 | -0.010242 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | 0.012057 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (+) 5723 | -0.008057 | | 1 1 3 1 | 17 43 1 1 | 95 43 | (-) 5723 | 0.010028 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | -0.009122 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | -0.009537 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.009602 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.010710 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.014430 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.013854 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.007175 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.008291 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.010848 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.007549 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.008064 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.008127 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.006805 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.011427 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.008914 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.011985 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.008973 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | 0.013602 | | 4 2 1 1 | 3 16 1 2 | 3 47 | (+) 27643 | 0.008710 | | 4 2 1 1 | 5 16 1 2 | 5 47 | (+) 27645 | 0.008157 | | 4 2 1 1 | 7 16 1 2 | 7 47 | (+) 27647 | 0.006824 | | 4 2 1 1 | 9 20 2 2 | 25 51 | (+) 28041 | -0.006969 | | 3 2 2 1 | 4 17 1 2 | 36 48 | (+) 27770 | 0.007552 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | -0.015211 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | 0.012262 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | 0.018537 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | 0.015056 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | 0.012261 | | 3 2 2 1 | 13 17 1 2 | 45 48 | (+) 27779 | 0.009957 | | 3 2 2 1 | 15 17 1 2 | 47 48 | (+) 27781 | 0.007915 | | 2 2 3 1 | 27 15 1 2 | 90 46 | (+) 27636 | 0.006501 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | -0.012707 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | 0.011057 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | 0.014641 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.006899 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.008433 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.007781 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.006670 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.008636 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.006529 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.011038 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.008773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.197366 Printed all double excitations greater than 0.006471 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299473 8.149064 2 0.370595 10.084397 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.379012691257159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3578 % Double Excitation Contribution (+/-): 0.6949 % / 1.9473 % ||T1||/||T2|| : 6.0702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.771375 | | 3 1 | 2 2 | 33 | | -0.538031 | | 3 1 | 4 2 | 35 | | 0.207628 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.035989 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.035665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4790 % Double Excitation Contribution (+/-): 0.6719 % / 1.8491 % ||T1||/||T2|| : 6.2183 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 79 | | 0.577506 | | 1 3 | 3 1 | 81 | | -0.484572 | | 1 3 | 7 1 | 85 | | -0.213548 | | 3 1 | 1 2 | 32 | | -0.318222 | | 3 1 | 2 2 | 33 | | -0.388208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 14 42 1 1 | 14 42 | (-) 5508 | 0.009104 | | 3 1 1 1 | 15 42 1 1 | 15 42 | (-) 5509 | -0.007868 | | 3 1 1 1 | 16 42 1 1 | 16 42 | (-) 5510 | -0.010940 | | 3 1 1 1 | 19 42 1 1 | 19 42 | (-) 5513 | -0.010075 | | 3 1 1 1 | 20 42 1 1 | 20 42 | (-) 5514 | -0.007045 | | 3 1 1 1 | 22 42 1 1 | 22 42 | (-) 5516 | -0.006437 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (+) 5539 | -0.013135 | | 3 1 1 1 | 14 42 2 1 | 45 42 | (-) 5539 | 0.009318 | | 3 1 1 1 | 15 42 2 1 | 46 42 | (-) 5540 | -0.007783 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (+) 5541 | 0.011411 | | 3 1 1 1 | 16 42 2 1 | 47 42 | (-) 5541 | -0.010940 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (+) 5544 | 0.008618 | | 3 1 1 1 | 19 42 2 1 | 50 42 | (-) 5544 | -0.010087 | | 3 1 1 1 | 20 42 2 1 | 51 42 | (-) 5545 | -0.007013 | | 3 1 1 1 | 22 42 2 1 | 53 42 | (-) 5547 | -0.006452 | | 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.018132 | | 3 1 1 1 | 9 43 1 1 | 9 43 | (-) 5637 | -0.017423 | | 3 1 1 1 | 14 43 1 1 | 14 43 | (-) 5642 | 0.008978 | | 3 1 1 1 | 17 43 1 1 | 17 43 | (-) 5645 | -0.008280 | | 3 1 1 1 | 23 43 2 1 | 54 43 | (-) 5682 | 0.010556 | | 3 1 1 1 | 24 43 2 1 | 55 43 | (-) 5683 | -0.008501 | | 3 1 1 1 | 25 43 2 1 | 56 43 | (-) 5684 | -0.013185 | | 3 1 1 1 | 28 43 2 1 | 59 43 | (-) 5687 | -0.010892 | | 3 1 1 1 | 29 43 2 1 | 60 43 | (-) 5688 | -0.009044 | | 3 1 1 1 | 31 43 2 1 | 62 43 | (-) 5690 | -0.007477 | | 3 1 1 1 | 15 46 2 2 | 46 102 | (-) 13580 | -0.007479 | | 3 1 1 1 | 21 46 2 2 | 52 102 | (-) 13586 | 0.007975 | | 3 1 1 1 | 17 47 1 2 | 17 103 | (-) 13685 | 0.007530 | | 3 1 1 1 | 18 47 1 2 | 18 103 | (-) 13686 | -0.015628 | | 3 1 1 1 | 19 47 1 2 | 19 103 | (-) 13687 | 0.012043 | | 3 1 1 1 | 20 47 1 2 | 20 103 | (-) 13688 | 0.019950 | | 3 1 1 1 | 23 47 1 2 | 23 103 | (-) 13691 | 0.015031 | | 3 1 1 1 | 24 47 1 2 | 24 103 | (-) 13692 | 0.014170 | | 3 1 1 1 | 26 47 1 2 | 26 103 | (-) 13694 | 0.010749 | | 3 1 1 1 | 28 47 1 2 | 28 103 | (-) 13696 | 0.007883 | | 3 1 1 1 | 17 47 2 2 | 48 103 | (-) 13716 | 0.007815 | | 3 1 1 1 | 18 47 2 2 | 49 103 | (-) 13717 | -0.016691 | | 3 1 1 1 | 19 47 2 2 | 50 103 | (-) 13718 | 0.013510 | | 3 1 1 1 | 20 47 2 2 | 51 103 | (-) 13719 | 0.022189 | | 3 1 1 1 | 23 47 2 2 | 54 103 | (-) 13722 | 0.017756 | | 3 1 1 1 | 24 47 2 2 | 55 103 | (-) 13723 | 0.016615 | | 3 1 1 1 | 26 47 2 2 | 57 103 | (-) 13725 | 0.013238 | | 3 1 1 1 | 28 47 2 2 | 59 103 | (-) 13727 | 0.009515 | | 3 1 1 1 | 10 49 2 2 | 41 105 | (-) 13977 | 0.013062 | | 3 1 1 1 | 12 49 2 2 | 43 105 | (-) 13979 | -0.015878 | | 3 1 1 1 | 16 49 2 2 | 47 105 | (-) 13983 | -0.019021 | | 3 1 1 1 | 22 49 2 2 | 53 105 | (-) 13989 | -0.016626 | | 3 1 1 1 | 27 49 2 2 | 58 105 | (-) 13994 | 0.008839 | | 3 1 1 1 | 30 49 2 2 | 61 105 | (-) 13997 | -0.007863 | | 3 1 1 1 | 1 50 1 2 | 1 106 | (-) 14071 | -0.014231 | | 3 1 1 1 | 3 50 1 2 | 3 106 | (-) 14073 | -0.010898 | | 3 1 1 1 | 5 50 1 2 | 5 106 | (-) 14075 | -0.007602 | | 3 1 1 1 | 27 53 1 2 | 27 109 | (+) 14499 | 0.007994 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (+) 14501 | -0.007079 | | 3 1 1 1 | 29 53 1 2 | 29 109 | (-) 14501 | 0.006503 | | 3 1 1 1 | 2 53 2 2 | 33 109 | (-) 14505 | 0.006498 | | 3 1 1 1 | 23 55 1 2 | 23 111 | (-) 14763 | -0.006890 | | 4 1 2 1 | 15 45 1 1 | 77 45 | (-) 5973 | -0.006629 | | 4 1 2 1 | 2 47 1 2 | 64 103 | (-) 13732 | 0.006381 | | 4 1 2 1 | 5 54 1 2 | 67 110 | (+) 14673 | 0.017189 | | 4 1 2 1 | 7 54 1 2 | 69 110 | (+) 14675 | -0.012332 | | 4 1 2 1 | 11 54 1 2 | 73 110 | (-) 14679 | -0.006813 | | 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.009210 | | 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.010564 | | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.015052 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.015266 | | 1 1 3 1 | 30 41 1 1 | 108 41 | (-) 5468 | 0.007693 | | 1 1 3 1 | 33 41 1 1 | 111 41 | (-) 5471 | -0.006920 | | 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.012817 | | 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.014287 | | 1 1 3 1 | 7 43 1 1 | 85 43 | (-) 5713 | 0.010064 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (+) 5714 | 0.009700 | | 1 1 3 1 | 8 43 1 1 | 86 43 | (-) 5714 | -0.008651 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (+) 5715 | 0.008090 | | 1 1 3 1 | 9 43 1 1 | 87 43 | (-) 5715 | -0.013317 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (+) 5718 | 0.010239 | | 1 1 3 1 | 12 43 1 1 | 90 43 | (-) 5718 | -0.010856 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (+) 5719 | 0.006947 | | 1 1 3 1 | 13 43 1 1 | 91 43 | (-) 5719 | -0.009230 | | 1 1 3 1 | 15 43 1 1 | 93 43 | (-) 5721 | -0.007473 | | 1 1 3 1 | 1 45 1 1 | 79 45 | (-) 5975 | 0.006980 | | 1 1 3 1 | 5 45 1 1 | 83 45 | (-) 5979 | 0.007590 | | 1 1 3 1 | 11 45 1 1 | 89 45 | (-) 5985 | 0.006716 | | 1 1 3 1 | 17 46 1 2 | 95 102 | (-) 13629 | -0.016079 | | 1 1 3 1 | 18 46 1 2 | 96 102 | (-) 13630 | 0.007194 | | 1 1 3 1 | 19 46 1 2 | 97 102 | (-) 13631 | 0.018990 | | 1 1 3 1 | 23 46 1 2 | 101 102 | (-) 13635 | 0.023481 | | 1 1 3 1 | 29 46 1 2 | 107 102 | (-) 13641 | 0.020987 | | 1 1 3 1 | 34 46 1 2 | 112 102 | (-) 13646 | -0.010866 | | 1 1 3 1 | 37 46 1 2 | 115 102 | (-) 13649 | 0.009477 | | 1 1 3 1 | 54 48 1 2 | 132 104 | (-) 13934 | -0.006607 | | 1 1 3 1 | 20 49 1 2 | 98 105 | (-) 14034 | 0.012904 | | 1 1 3 1 | 21 49 1 2 | 99 105 | (-) 14035 | -0.009481 | | 1 1 3 1 | 22 49 1 2 | 100 105 | (-) 14036 | -0.016868 | | 1 1 3 1 | 25 49 1 2 | 103 105 | (-) 14039 | -0.011766 | | 1 1 3 1 | 26 49 1 2 | 104 105 | (-) 14040 | -0.012519 | | 1 1 3 1 | 28 49 1 2 | 106 105 | (-) 14042 | -0.008919 | | 1 1 3 1 | 51 49 1 2 | 129 105 | (-) 14065 | 0.013344 | | 1 1 3 1 | 52 49 1 2 | 130 105 | (-) 14066 | -0.010630 | | 1 1 3 1 | 53 49 1 2 | 131 105 | (-) 14067 | -0.018186 | | 1 1 3 1 | 56 49 1 2 | 134 105 | (-) 14070 | -0.014010 | | 1 1 3 1 | 48 54 1 2 | 126 110 | (-) 14732 | -0.006788 | | 3 2 1 2 | 8 6 2 1 | 39 118 | (+) 15717 | 0.018758 | | 3 2 1 2 | 10 6 2 1 | 41 118 | (+) 15719 | -0.014763 | | 1 2 3 2 | 27 12 1 1 | 105 124 | (+) 16587 | -0.009532 | | 1 2 3 2 | 29 12 1 1 | 107 124 | (+) 16589 | 0.007752 | | 1 2 3 2 | 13 16 1 1 | 91 128 | (+) 17109 | 0.008334 | | 1 2 3 2 | 15 16 1 1 | 93 128 | (+) 17111 | -0.006834 | | 4 2 1 1 | 2 16 1 2 | 2 47 | (+) 27642 | -0.008961 | | 3 2 2 1 | 5 17 1 2 | 37 48 | (+) 27771 | 0.009504 | | 3 2 2 1 | 6 17 1 2 | 38 48 | (+) 27772 | -0.007663 | | 3 2 2 1 | 7 17 1 2 | 39 48 | (+) 27773 | -0.011564 | | 3 2 2 1 | 10 17 1 2 | 42 48 | (+) 27776 | -0.009392 | | 3 2 2 1 | 11 17 1 2 | 43 48 | (+) 27777 | -0.007622 | | 2 2 3 1 | 28 15 1 2 | 91 46 | (+) 27637 | 0.008360 | | 2 2 3 1 | 29 15 1 2 | 92 46 | (+) 27638 | -0.007269 | | 2 2 3 1 | 30 15 1 2 | 93 46 | (+) 27639 | -0.009660 | | 4 1 1 2 | 15 32 2 1 | 31 94 | (+) 32089 | 0.010586 | | 4 1 1 2 | 3 38 1 1 | 3 100 | (+) 32625 | 0.012937 | | 4 1 1 2 | 5 38 1 1 | 5 100 | (+) 32627 | -0.009795 | | 4 1 1 2 | 13 42 2 1 | 29 104 | (+) 33027 | 0.008949 | | 4 1 1 2 | 15 42 2 1 | 31 104 | (+) 33029 | -0.007267 | | 4 1 1 2 | 15 45 1 1 | 15 107 | (+) 33295 | 0.006650 | | 3 1 2 2 | 13 29 1 1 | 45 91 | (+) 31821 | 0.006394 | | 3 1 2 2 | 1 32 1 1 | 33 94 | (+) 32091 | -0.008018 | | 3 1 2 2 | 11 39 1 1 | 43 101 | (+) 32759 | 0.011930 | | 3 1 2 2 | 13 39 1 1 | 45 101 | (+) 32761 | -0.010323 | | 2 1 3 2 | 22 30 1 1 | 85 92 | (+) 31955 | -0.013256 | | 2 1 3 2 | 24 30 1 1 | 87 92 | (+) 31957 | 0.010182 | | 2 1 3 2 | 8 33 1 1 | 71 95 | (+) 32223 | 0.016930 | | 2 1 3 2 | 10 33 1 1 | 73 95 | (+) 32225 | -0.013631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.197463 Printed all double excitations greater than 0.006351 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.299473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299465 8.148855 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.450142550128362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4178 % Double Excitation Contribution (+/-): 0.6793 % / 1.9029 % ||T1||/||T2|| : 6.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 32 | | 0.771698 | | 3 1 | 2 2 | 33 | | -0.538120 | | 3 1 | 4 2 | 35 | | 0.207636 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.035279 | | 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | 0.035297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032139 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 34406 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.452546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4050479932 11.0219165668 2 0.4498788383 12.2418259181 3 0.4514790152 12.2853689449 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.344559493842596 @@ 4 2 -106.299728648712374 @@ 4 3 -106.298128471875145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1892 % Double Excitation Contribution : 7.8108 % ||T1||/||T2|| : 3.4355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.944258 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.056502 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.064304 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.087113 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.065042 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.056451 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.086581 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.065042 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.056451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7517 % Double Excitation Contribution : 7.2483 % ||T1||/||T2|| : 3.5772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.542406 | | 2 3 | 2 1 | 65 | | -0.362662 | | 3 2 | 1 1 | 33 | | 0.542406 | | 3 2 | 2 1 | 34 | | -0.362662 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014188 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020840 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017794 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012116 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011476 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022271 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017242 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028403 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015033 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016498 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033275 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027351 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042326 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035608 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029847 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025124 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.018688 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011237 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012299 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022036 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020758 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016296 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011703 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011548 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020833 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015461 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025254 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.031009 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.015514 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035197 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010892 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045569 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.041768 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011422 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015575 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030287 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.024601 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036863 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030675 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024590 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020377 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015660 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019633 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.022654 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.028362 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.025625 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013115 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.011580 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018710 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017702 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013294 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.031009 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.015514 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.035197 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010892 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.045569 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016498 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033275 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027351 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042326 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035608 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029847 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025124 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.018688 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011237 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012299 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.019633 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.022654 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.028362 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.025625 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013115 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.011580 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022271 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.017242 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028403 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022036 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.020758 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016296 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011703 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.041768 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.011422 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020840 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.017794 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012116 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011548 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014188 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015033 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015575 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030287 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.024601 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.036863 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030675 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024590 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020377 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015660 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020833 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015461 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025254 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018710 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.017702 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013294 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192615 Printed all double excitations greater than 0.010769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8917 % Double Excitation Contribution : 7.1083 % ||T1||/||T2|| : 3.6150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.546325 | | 2 3 | 2 1 | 65 | | 0.359262 | | 3 2 | 1 1 | 33 | | 0.546325 | | 3 2 | 2 1 | 34 | | -0.359262 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014265 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020985 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017911 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012194 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020320 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.016281 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027404 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015125 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015601 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.032782 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027238 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042296 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035730 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029916 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025228 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.018768 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011282 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012358 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.021478 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020276 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015974 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011466 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011246 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020320 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015180 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024843 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.031278 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.015635 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035502 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010944 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045931 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.042068 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011512 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015601 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030397 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.024718 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037089 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030898 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024783 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020545 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015792 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019522 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.022523 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.028116 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.025346 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012973 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.011452 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018527 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017565 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013216 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.031278 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.015635 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.035502 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010944 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.045931 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.015601 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.032782 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.027238 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042296 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035730 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029916 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025228 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | 0.018768 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011282 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012358 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.019522 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.022523 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.028116 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.025346 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012973 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011452 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.020320 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.016281 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027404 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.021478 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020276 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015974 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | -0.011466 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.042068 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.011512 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020985 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.017911 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012194 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011246 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.014265 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015125 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.015601 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.030397 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.024718 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037089 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.030898 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024783 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020545 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | 0.015792 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020320 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.015180 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024843 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.018527 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017565 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192761 Printed all double excitations greater than 0.010665 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405046 11.021875 2 0.449877 12.241783 3 0.451481 12.285416 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.298126739282566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1892 % Double Excitation Contribution : 7.8108 % ||T1||/||T2|| : 3.4355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.944258 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.056502 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.064304 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.087113 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.065042 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.056451 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.086581 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.065042 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.056451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7517 % Double Excitation Contribution : 7.2483 % ||T1||/||T2|| : 3.5772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.542406 | | 2 3 | 2 1 | 65 | | -0.362662 | | 3 2 | 1 1 | 33 | | 0.542406 | | 3 2 | 2 1 | 34 | | -0.362662 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014188 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020840 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017794 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012116 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011476 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022271 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017242 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028403 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015033 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016498 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033275 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027351 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042326 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035608 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029847 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025124 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.018688 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011237 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012299 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022036 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020758 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016296 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011703 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011548 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020833 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015461 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025254 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.031009 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.015514 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035197 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010892 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045569 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.041768 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011422 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015575 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030287 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.024601 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036863 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030675 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024590 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020377 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015660 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019633 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.022654 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.028362 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.025625 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013115 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.011580 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018710 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017702 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013294 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.031009 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.015514 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.035197 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010892 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.045569 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016498 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033275 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027351 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042326 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035608 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029847 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025124 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.018688 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011237 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012299 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.019633 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.022654 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.028362 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.025625 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013115 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.011580 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022271 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.017242 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028403 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022036 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.020758 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016296 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011703 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.041768 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.011422 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020840 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.017794 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012116 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011548 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014188 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015033 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015575 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030287 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.024601 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.036863 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030675 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024590 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020377 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015660 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020833 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015461 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025254 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018710 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.017702 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013294 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192615 Printed all double excitations greater than 0.010769 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8942 % Double Excitation Contribution : 7.1058 % ||T1||/||T2|| : 3.6156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.546341 | | 2 3 | 2 1 | 65 | | 0.359250 | | 3 2 | 1 1 | 33 | | 0.546341 | | 3 2 | 2 1 | 34 | | -0.359250 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014263 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020984 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017911 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012196 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.020315 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.016277 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.027398 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015125 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.015595 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.032773 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027230 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042292 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035725 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029916 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025228 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.018768 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011284 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012359 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.021472 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020273 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.015971 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011465 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011242 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020315 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015176 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.024838 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.031265 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.015630 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035487 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010944 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045915 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.042059 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011513 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015595 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030389 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.024711 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.037084 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030892 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024784 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020547 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015793 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019515 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.022516 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.028108 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.025339 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.012970 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.011449 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018524 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017563 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013215 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | -0.031265 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | 0.015630 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | 0.035487 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | 0.010944 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | 0.045915 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | 0.015595 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | -0.032773 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | 0.027230 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | 0.042292 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | 0.035725 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | 0.029916 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | 0.025228 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | 0.018768 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | 0.011284 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | 0.012359 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | 0.019515 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | -0.022516 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | -0.028108 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | -0.025339 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | 0.012970 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | -0.011449 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | 0.020315 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | -0.016277 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | -0.027398 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | -0.021472 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | -0.020273 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | -0.015971 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | -0.011465 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | 0.042059 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | -0.011513 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | -0.020984 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | 0.017911 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | -0.012196 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | -0.011242 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | -0.014263 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | 0.015125 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | 0.015595 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | -0.030389 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | 0.024711 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | 0.037084 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | 0.030892 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | 0.024784 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | 0.020547 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | 0.015793 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | 0.020315 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | -0.015176 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | -0.024838 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | -0.018524 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | -0.017563 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | -0.013215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192763 Printed all double excitations greater than 0.010663 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.449877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405052 11.022027 2 0.449882 12.241912 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.299725471257062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1959 % Double Excitation Contribution : 7.8041 % ||T1||/||T2|| : 3.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.944296 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.056451 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.064252 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.087057 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.065009 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.056430 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.086549 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.065009 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.056430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.192037 Printed all double excitations greater than 0.055872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7576 % Double Excitation Contribution : 7.2424 % ||T1||/||T2|| : 3.5788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.542440 | | 2 3 | 2 1 | 65 | | -0.362651 | | 3 2 | 1 1 | 33 | | 0.542440 | | 3 2 | 2 1 | 34 | | -0.362651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | 23532 | 0.014183 | | 4 1 1 1 | 2 5 1 2 | 2 61 | 23598 | 0.020835 | | 4 1 1 1 | 5 5 1 2 | 5 61 | 23601 | -0.017791 | | 4 1 1 1 | 12 5 1 2 | 12 61 | 23608 | 0.012118 | | 4 1 1 1 | 11 7 2 2 | 27 63 | 23811 | 0.011471 | | 4 1 1 1 | 12 7 2 2 | 28 63 | 23812 | -0.022259 | | 4 1 1 1 | 13 7 2 2 | 29 63 | 23813 | 0.017232 | | 4 1 1 1 | 14 7 2 2 | 30 63 | 23814 | 0.028390 | | 3 1 2 1 | 4 4 1 2 | 36 60 | 23538 | -0.015030 | | 3 1 2 1 | 9 5 1 2 | 41 61 | 23637 | -0.016487 | | 3 1 2 1 | 10 5 1 2 | 42 61 | 23638 | 0.033256 | | 3 1 2 1 | 11 5 1 2 | 43 61 | 23639 | -0.027335 | | 3 1 2 1 | 12 5 1 2 | 44 61 | 23640 | -0.042308 | | 3 1 2 1 | 15 5 1 2 | 47 61 | 23643 | -0.035595 | | 3 1 2 1 | 16 5 1 2 | 48 61 | 23644 | -0.029842 | | 3 1 2 1 | 18 5 1 2 | 50 61 | 23646 | -0.025123 | | 3 1 2 1 | 20 5 1 2 | 52 61 | 23648 | -0.018688 | | 3 1 2 1 | 23 5 1 2 | 55 61 | 23651 | -0.011238 | | 3 1 2 1 | 25 5 1 2 | 57 61 | 23653 | -0.012301 | | 3 1 2 1 | 1 7 1 2 | 33 63 | 23817 | 0.022028 | | 3 1 2 1 | 2 7 1 2 | 34 63 | 23818 | 0.020752 | | 3 1 2 1 | 4 7 1 2 | 36 63 | 23820 | 0.016293 | | 3 1 2 1 | 6 7 1 2 | 38 63 | 23822 | 0.011702 | | 3 1 2 1 | 26 7 1 2 | 58 63 | 23842 | 0.011541 | | 3 1 2 1 | 27 7 1 2 | 59 63 | 23843 | -0.020821 | | 3 1 2 1 | 28 7 1 2 | 60 63 | 23844 | 0.015453 | | 3 1 2 1 | 29 7 1 2 | 61 63 | 23845 | 0.025243 | | 2 1 3 1 | 16 4 1 2 | 79 60 | 23581 | 0.030977 | | 2 1 3 1 | 17 4 1 2 | 80 60 | 23582 | -0.015500 | | 2 1 3 1 | 18 4 1 2 | 81 60 | 23583 | -0.035163 | | 2 1 3 1 | 21 4 1 2 | 84 60 | 23586 | -0.010887 | | 2 1 3 1 | 22 4 1 2 | 85 60 | 23587 | -0.045535 | | 2 1 3 1 | 28 4 1 2 | 91 60 | 23593 | -0.041748 | | 2 1 3 1 | 31 4 1 2 | 94 60 | 23596 | 0.011421 | | 2 1 3 1 | 9 5 1 2 | 72 61 | 23668 | -0.015564 | | 2 1 3 1 | 10 5 1 2 | 73 61 | 23669 | 0.030268 | | 2 1 3 1 | 11 5 1 2 | 74 61 | 23670 | -0.024586 | | 2 1 3 1 | 12 5 1 2 | 75 61 | 23671 | -0.036847 | | 2 1 3 1 | 15 5 1 2 | 78 61 | 23674 | -0.030663 | | 2 1 3 1 | 16 5 1 2 | 79 61 | 23675 | -0.024586 | | 2 1 3 1 | 18 5 1 2 | 81 61 | 23677 | -0.020376 | | 2 1 3 1 | 20 5 1 2 | 83 61 | 23679 | -0.015659 | | 2 1 3 1 | 2 6 1 2 | 65 62 | 23755 | -0.019617 | | 2 1 3 1 | 4 6 1 2 | 67 62 | 23757 | 0.022637 | | 2 1 3 1 | 8 6 1 2 | 71 62 | 23761 | 0.028344 | | 2 1 3 1 | 14 6 1 2 | 77 62 | 23767 | 0.025612 | | 2 1 3 1 | 19 6 1 2 | 82 62 | 23772 | -0.013110 | | 2 1 3 1 | 22 6 1 2 | 85 62 | 23775 | 0.011576 | | 2 1 3 1 | 1 7 1 2 | 64 63 | 23848 | 0.018703 | | 2 1 3 1 | 2 7 1 2 | 65 63 | 23849 | 0.017696 | | 2 1 3 1 | 4 7 1 2 | 67 63 | 23851 | 0.013291 | | 4 2 1 2 | 5 6 2 1 | 21 118 | 28975 | 0.030977 | | 4 2 1 2 | 6 6 2 1 | 22 118 | 28976 | -0.015500 | | 4 2 1 2 | 7 6 2 1 | 23 118 | 28977 | -0.035163 | | 4 2 1 2 | 10 6 2 1 | 26 118 | 28980 | -0.010887 | | 4 2 1 2 | 11 6 2 1 | 27 118 | 28981 | -0.045535 | | 4 2 1 2 | 14 7 1 1 | 14 119 | 29062 | -0.016487 | | 4 2 1 2 | 15 7 1 1 | 15 119 | 29063 | 0.033256 | | 4 2 1 2 | 16 7 1 1 | 16 119 | 29064 | -0.027335 | | 4 2 1 2 | 1 7 2 1 | 17 119 | 29065 | -0.042308 | | 4 2 1 2 | 4 7 2 1 | 20 119 | 29068 | -0.035595 | | 4 2 1 2 | 5 7 2 1 | 21 119 | 29069 | -0.029842 | | 4 2 1 2 | 7 7 2 1 | 23 119 | 29071 | -0.025123 | | 4 2 1 2 | 9 7 2 1 | 25 119 | 29073 | -0.018688 | | 4 2 1 2 | 12 7 2 1 | 28 119 | 29076 | -0.011238 | | 4 2 1 2 | 14 7 2 1 | 30 119 | 29078 | -0.012301 | | 4 2 1 2 | 7 8 1 1 | 7 120 | 29149 | -0.019617 | | 4 2 1 2 | 9 8 1 1 | 9 120 | 29151 | 0.022637 | | 4 2 1 2 | 13 8 1 1 | 13 120 | 29155 | 0.028344 | | 4 2 1 2 | 3 8 2 1 | 19 120 | 29161 | 0.025612 | | 4 2 1 2 | 8 8 2 1 | 24 120 | 29166 | -0.013110 | | 4 2 1 2 | 11 8 2 1 | 27 120 | 29169 | 0.011576 | | 4 2 1 2 | 1 9 1 1 | 1 121 | 29237 | -0.022259 | | 4 2 1 2 | 2 9 1 1 | 2 121 | 29238 | 0.017232 | | 4 2 1 2 | 3 9 1 1 | 3 121 | 29239 | 0.028390 | | 4 2 1 2 | 6 9 1 1 | 6 121 | 29242 | 0.022028 | | 4 2 1 2 | 7 9 1 1 | 7 121 | 29243 | 0.020752 | | 4 2 1 2 | 9 9 1 1 | 9 121 | 29245 | 0.016293 | | 4 2 1 2 | 11 9 1 1 | 11 121 | 29247 | 0.011702 | | 3 2 2 2 | 1 6 1 1 | 33 118 | 28987 | -0.041748 | | 3 2 2 2 | 4 6 1 1 | 36 118 | 28990 | 0.011421 | | 3 2 2 2 | 6 6 1 1 | 38 118 | 28992 | 0.020835 | | 3 2 2 2 | 9 6 1 1 | 41 118 | 28995 | -0.017791 | | 3 2 2 2 | 16 6 1 1 | 48 118 | 29002 | 0.012118 | | 3 2 2 2 | 31 8 1 1 | 63 120 | 29205 | 0.011541 | | 2 2 3 2 | 3 5 1 1 | 66 117 | 28926 | 0.014183 | | 2 2 3 2 | 9 5 1 1 | 72 117 | 28932 | -0.015030 | | 2 2 3 2 | 14 6 1 1 | 77 118 | 29031 | -0.015564 | | 2 2 3 2 | 15 6 1 1 | 78 118 | 29032 | 0.030268 | | 2 2 3 2 | 16 6 1 1 | 79 118 | 29033 | -0.024586 | | 2 2 3 2 | 17 6 1 1 | 80 118 | 29034 | -0.036847 | | 2 2 3 2 | 20 6 1 1 | 83 118 | 29037 | -0.030663 | | 2 2 3 2 | 21 6 1 1 | 84 118 | 29038 | -0.024586 | | 2 2 3 2 | 23 6 1 1 | 86 118 | 29040 | -0.020376 | | 2 2 3 2 | 25 6 1 1 | 88 118 | 29042 | -0.015659 | | 2 2 3 2 | 1 8 1 1 | 64 120 | 29206 | -0.020821 | | 2 2 3 2 | 2 8 1 1 | 65 120 | 29207 | 0.015453 | | 2 2 3 2 | 3 8 1 1 | 66 120 | 29208 | 0.025243 | | 2 2 3 2 | 6 8 1 1 | 69 120 | 29211 | 0.018703 | | 2 2 3 2 | 7 8 1 1 | 70 120 | 29212 | 0.017696 | | 2 2 3 2 | 9 8 1 1 | 72 120 | 29214 | 0.013291 | | 2 2 3 2 | 31 8 1 1 | 94 120 | 29236 | 0.011471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.010765 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405065 11.022389 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.344542147642471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3060 % Double Excitation Contribution : 7.6940 % ||T1||/||T2|| : 3.4637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.944866 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | 0.055479 | | 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | -0.063228 | | 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.086016 | | 4 1 1 1 | 1 32 2 1 | 17 32 | 20887 | -0.064458 | | 4 1 1 1 | 4 32 2 1 | 20 32 | 20890 | -0.056126 | | 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | -0.086019 | | 2 1 3 1 | 17 31 1 1 | 80 31 | 20856 | -0.064458 | | 2 1 3 1 | 20 31 1 1 | 83 31 | 20859 | -0.056126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055476 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 68718 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.452110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4052823143 11.0282927684 2 0.4469390329 12.1618297431 3 0.4511294435 12.2758566161 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.344325172739374 @@ 4 2 -106.302668454142989 @@ 4 3 -106.298478043536505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1360 % Double Excitation Contribution (+/-): 0.8097 % / 2.0544 % ||T1||/||T2|| : 5.8237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.969483 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.044682 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.044392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4039 % Double Excitation Contribution (+/-): 0.8058 % / 1.7903 % ||T1||/||T2|| : 6.1254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.539837 | | 2 3 | 2 1 | 65 | | -0.382228 | | 3 2 | 1 1 | 33 | | 0.539837 | | 3 2 | 2 1 | 34 | | -0.382228 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007038 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009092 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010352 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007804 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008847 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010637 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008610 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014459 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007466 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007650 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016107 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013396 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020851 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017630 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014805 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012490 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009295 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011463 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010802 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008567 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009160 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007336 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008581 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012505 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.014784 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.015445 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007332 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007713 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016643 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.017529 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021139 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.022645 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.018792 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.020738 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006738 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009070 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014294 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009576 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011886 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014945 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017994 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013276 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015115 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010290 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012133 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008612 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010096 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.006769 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007767 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009682 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010402 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.011118 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.011992 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013731 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014926 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.012077 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.013459 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006893 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008124 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009565 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007529 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.009073 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006913 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.014784 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.015445 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007332 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.007713 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.016643 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.017529 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.021139 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.022645 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007650 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.016107 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013396 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020851 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017630 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014805 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012490 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009295 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009682 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.010402 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.011118 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.011992 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.013731 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.014926 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.012077 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.013459 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006893 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010637 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.008610 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014459 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011463 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010802 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008567 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.006769 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.018792 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.020738 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009092 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010352 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.007804 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008847 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009070 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.009576 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014945 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008581 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008612 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007038 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007466 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006738 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014294 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011886 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017994 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015115 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012133 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010096 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007767 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009160 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007336 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012505 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009565 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.009073 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006913 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013276 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008124 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010290 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.006445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2983 % Double Excitation Contribution (+/-): 0.8405 % / 1.8612 % ||T1||/||T2|| : 6.0011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.557416 | | 2 3 | 2 1 | 65 | | 0.369190 | | 3 2 | 1 1 | 33 | | 0.557416 | | 3 2 | 2 1 | 34 | | -0.369190 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007288 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009406 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010707 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008065 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009141 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011211 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008744 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014400 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007720 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008441 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017058 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014037 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021744 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018312 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015359 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012935 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009623 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011251 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010605 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008350 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009056 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007176 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008746 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012236 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.015345 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.015990 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007615 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007993 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.017269 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.018142 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021920 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.023445 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.019456 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.021461 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007031 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009736 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014879 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010166 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.012359 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015804 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018643 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.014000 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015647 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010832 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012510 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009054 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010408 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.007140 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.008005 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009441 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010079 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.010840 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.011620 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013347 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014467 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.011689 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.013030 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006668 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008187 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009245 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007675 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008774 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006640 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.015345 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.015990 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007615 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007993 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.017269 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.018142 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.021920 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.023445 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008441 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017058 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014037 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021744 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018312 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.015359 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012935 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | -0.009623 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.009441 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.010079 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.010840 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.011620 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.013347 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.014467 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.011689 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.013030 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006668 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011211 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008744 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014400 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011251 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010605 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008350 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | -0.007140 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.019456 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.021461 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009406 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010707 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.008065 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009141 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009736 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010166 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015804 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008746 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009054 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007288 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007720 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.007031 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.014879 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.012359 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018643 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015647 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012510 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010408 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | -0.008005 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009056 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007176 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012236 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009245 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008774 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006640 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.014000 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008187 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010832 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.006575 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405273 11.028032 2 0.446931 12.161614 3 0.451131 12.275888 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.298476891202981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1360 % Double Excitation Contribution (+/-): 0.8097 % / 2.0544 % ||T1||/||T2|| : 5.8237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.969483 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.044682 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.044392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197115 Printed all double excitations greater than 0.033847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4039 % Double Excitation Contribution (+/-): 0.8058 % / 1.7903 % ||T1||/||T2|| : 6.1254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.539837 | | 2 3 | 2 1 | 65 | | -0.382228 | | 3 2 | 1 1 | 33 | | 0.539837 | | 3 2 | 2 1 | 34 | | -0.382228 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007038 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009092 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010352 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007804 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008847 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010637 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008610 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014459 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007466 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007650 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016107 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013396 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020851 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017630 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014805 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012490 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009295 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011463 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010802 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008567 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009160 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007336 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008581 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012505 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.014784 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.015445 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007332 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007713 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016643 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.017529 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021139 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.022645 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.018792 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.020738 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006738 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009070 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014294 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009576 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011886 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014945 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017994 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013276 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015115 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010290 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012133 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008612 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010096 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.006769 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007767 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009682 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010402 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.011118 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.011992 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013731 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014926 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.012077 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.013459 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006893 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008124 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009565 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007529 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.009073 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006913 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.014784 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.015445 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007332 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.007713 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.016643 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.017529 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.021139 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.022645 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007650 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.016107 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013396 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020851 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017630 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014805 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012490 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009295 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009682 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.010402 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.011118 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.011992 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.013731 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.014926 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.012077 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.013459 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006893 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010637 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.008610 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014459 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011463 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010802 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008567 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.006769 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.018792 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.020738 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009092 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010352 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.007804 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008847 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009070 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.009576 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014945 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008581 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008612 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007038 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007466 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006738 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014294 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011886 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017994 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015115 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012133 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010096 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007767 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009160 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007336 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012505 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009565 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.009073 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006913 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013276 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008124 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010290 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.197387 Printed all double excitations greater than 0.006445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2993 % Double Excitation Contribution (+/-): 0.8402 % / 1.8605 % ||T1||/||T2|| : 6.0023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | -0.557443 | | 2 3 | 2 1 | 65 | | 0.369150 | | 3 2 | 1 1 | 33 | | 0.557443 | | 3 2 | 2 1 | 34 | | -0.369150 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007286 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009402 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010704 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.008063 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.009140 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.011208 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008739 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014396 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007718 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.008442 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.017056 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.014033 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.021739 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.018308 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.015359 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012936 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009624 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011250 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010603 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008348 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009052 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007173 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008742 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012232 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.015339 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.015982 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007612 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007991 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.017263 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.018133 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021914 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.023437 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.019451 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.021456 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.007030 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009736 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014876 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.010166 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.012357 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.015802 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.018639 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013999 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015645 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010830 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012509 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.009052 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010407 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.007139 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.008004 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009438 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010074 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.010837 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.011615 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013343 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014462 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.011685 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.013026 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006666 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008186 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009242 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007674 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.008771 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006637 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | -0.015339 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | 0.015982 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | 0.007612 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | -0.007991 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | 0.017263 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | -0.018133 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | 0.021914 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | -0.023437 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | -0.008442 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | 0.017056 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | -0.014033 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | -0.021739 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | -0.018308 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | -0.015359 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | -0.012936 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | -0.009624 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | 0.009438 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | -0.010074 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | -0.010837 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | 0.011615 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | -0.013343 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | 0.014462 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | -0.011685 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | 0.013026 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | -0.006666 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | -0.011208 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | 0.008739 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | 0.014396 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | 0.011250 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | 0.010603 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | 0.008348 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | -0.007139 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | 0.019451 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | -0.021456 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | -0.009402 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | 0.010704 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | 0.008063 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | -0.009140 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | 0.009736 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | -0.010166 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | -0.015802 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | 0.008742 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | -0.009052 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | 0.007286 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | -0.007718 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | -0.007030 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | 0.014876 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | -0.012357 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | -0.018639 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | -0.015645 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | -0.012509 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | -0.010407 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | -0.008004 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | -0.009052 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | 0.007173 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | 0.012232 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | 0.009242 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | 0.008771 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | 0.006637 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | -0.013999 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | 0.008186 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | -0.010830 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | 0.007674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.197281 Printed all double excitations greater than 0.006574 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.446931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405288 11.028442 2 0.446947 12.162042 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.302660669048009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1410 % Double Excitation Contribution (+/-): 0.8082 % / 2.0508 % ||T1||/||T2|| : 5.8290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.969514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.044620 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.044354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4088 % Double Excitation Contribution (+/-): 0.8040 % / 1.7872 % ||T1||/||T2|| : 6.1313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 64 | | 0.539870 | | 2 3 | 2 1 | 65 | | -0.382218 | | 3 2 | 1 1 | 33 | | 0.539870 | | 3 2 | 2 1 | 34 | | -0.382218 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 14 4 2 2 | 30 60 | (-) 23532 | -0.007034 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (+) 23598 | 0.009088 | | 4 1 1 1 | 2 5 1 2 | 2 61 | (-) 23598 | -0.010348 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (+) 23601 | -0.007802 | | 4 1 1 1 | 5 5 1 2 | 5 61 | (-) 23601 | 0.008844 | | 4 1 1 1 | 12 7 2 2 | 28 63 | (-) 23812 | 0.010625 | | 4 1 1 1 | 13 7 2 2 | 29 63 | (-) 23813 | -0.008601 | | 4 1 1 1 | 14 7 2 2 | 30 63 | (-) 23814 | -0.014445 | | 3 1 2 1 | 4 4 1 2 | 36 60 | (-) 23538 | 0.007464 | | 3 1 2 1 | 9 5 1 2 | 41 61 | (-) 23637 | 0.007637 | | 3 1 2 1 | 10 5 1 2 | 42 61 | (-) 23638 | -0.016082 | | 3 1 2 1 | 11 5 1 2 | 43 61 | (-) 23639 | 0.013378 | | 3 1 2 1 | 12 5 1 2 | 44 61 | (-) 23640 | 0.020835 | | 3 1 2 1 | 15 5 1 2 | 47 61 | (-) 23643 | 0.017619 | | 3 1 2 1 | 16 5 1 2 | 48 61 | (-) 23644 | 0.014799 | | 3 1 2 1 | 18 5 1 2 | 50 61 | (-) 23646 | 0.012487 | | 3 1 2 1 | 20 5 1 2 | 52 61 | (-) 23648 | 0.009294 | | 3 1 2 1 | 1 7 1 2 | 33 63 | (-) 23817 | -0.011456 | | 3 1 2 1 | 2 7 1 2 | 34 63 | (-) 23818 | -0.010799 | | 3 1 2 1 | 4 7 1 2 | 36 63 | (-) 23820 | -0.008565 | | 3 1 2 1 | 27 7 1 2 | 59 63 | (-) 23843 | 0.009149 | | 3 1 2 1 | 28 7 1 2 | 60 63 | (-) 23844 | -0.007328 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (+) 23845 | 0.008571 | | 3 1 2 1 | 29 7 1 2 | 61 63 | (-) 23845 | -0.012494 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (+) 23581 | 0.014750 | | 2 1 3 1 | 16 4 1 2 | 79 60 | (-) 23581 | -0.015411 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (+) 23582 | -0.007319 | | 2 1 3 1 | 17 4 1 2 | 80 60 | (-) 23582 | 0.007699 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (+) 23583 | -0.016607 | | 2 1 3 1 | 18 4 1 2 | 81 60 | (-) 23583 | 0.017493 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (+) 23587 | -0.021103 | | 2 1 3 1 | 22 4 1 2 | 85 60 | (-) 23587 | 0.022608 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (+) 23593 | -0.018772 | | 2 1 3 1 | 28 4 1 2 | 91 60 | (-) 23593 | 0.020717 | | 2 1 3 1 | 9 5 1 2 | 72 61 | (-) 23668 | 0.006727 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (+) 23669 | 0.009056 | | 2 1 3 1 | 10 5 1 2 | 73 61 | (-) 23669 | -0.014273 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (+) 23670 | -0.009560 | | 2 1 3 1 | 11 5 1 2 | 74 61 | (-) 23670 | 0.011869 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (+) 23671 | -0.014929 | | 2 1 3 1 | 12 5 1 2 | 75 61 | (-) 23671 | 0.017976 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (+) 23674 | -0.013264 | | 2 1 3 1 | 15 5 1 2 | 78 61 | (-) 23674 | 0.015102 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (+) 23675 | -0.010285 | | 2 1 3 1 | 16 5 1 2 | 79 61 | (-) 23675 | 0.012128 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (+) 23677 | -0.008611 | | 2 1 3 1 | 18 5 1 2 | 81 61 | (-) 23677 | 0.010094 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (+) 23679 | -0.006769 | | 2 1 3 1 | 20 5 1 2 | 83 61 | (-) 23679 | 0.007766 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (+) 23755 | -0.009667 | | 2 1 3 1 | 2 6 1 2 | 65 62 | (-) 23755 | 0.010383 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (+) 23757 | 0.011101 | | 2 1 3 1 | 4 6 1 2 | 67 62 | (-) 23757 | -0.011971 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (+) 23761 | 0.013714 | | 2 1 3 1 | 8 6 1 2 | 71 62 | (-) 23761 | -0.014906 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (+) 23767 | 0.012065 | | 2 1 3 1 | 14 6 1 2 | 77 62 | (-) 23767 | -0.013447 | | 2 1 3 1 | 19 6 1 2 | 82 62 | (-) 23772 | 0.006890 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (+) 23848 | 0.008117 | | 2 1 3 1 | 1 7 1 2 | 64 63 | (-) 23848 | -0.009558 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (+) 23849 | 0.007524 | | 2 1 3 1 | 2 7 1 2 | 65 63 | (-) 23849 | -0.009068 | | 2 1 3 1 | 4 7 1 2 | 67 63 | (-) 23851 | -0.006910 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (+) 28975 | 0.014750 | | 4 2 1 2 | 5 6 2 1 | 21 118 | (-) 28975 | -0.015411 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (+) 28976 | -0.007319 | | 4 2 1 2 | 6 6 2 1 | 22 118 | (-) 28976 | 0.007699 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (+) 28977 | -0.016607 | | 4 2 1 2 | 7 6 2 1 | 23 118 | (-) 28977 | 0.017493 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (+) 28981 | -0.021103 | | 4 2 1 2 | 11 6 2 1 | 27 118 | (-) 28981 | 0.022608 | | 4 2 1 2 | 14 7 1 1 | 14 119 | (-) 29062 | 0.007637 | | 4 2 1 2 | 15 7 1 1 | 15 119 | (-) 29063 | -0.016082 | | 4 2 1 2 | 16 7 1 1 | 16 119 | (-) 29064 | 0.013378 | | 4 2 1 2 | 1 7 2 1 | 17 119 | (-) 29065 | 0.020835 | | 4 2 1 2 | 4 7 2 1 | 20 119 | (-) 29068 | 0.017619 | | 4 2 1 2 | 5 7 2 1 | 21 119 | (-) 29069 | 0.014799 | | 4 2 1 2 | 7 7 2 1 | 23 119 | (-) 29071 | 0.012487 | | 4 2 1 2 | 9 7 2 1 | 25 119 | (-) 29073 | 0.009294 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (+) 29149 | -0.009667 | | 4 2 1 2 | 7 8 1 1 | 7 120 | (-) 29149 | 0.010383 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (+) 29151 | 0.011101 | | 4 2 1 2 | 9 8 1 1 | 9 120 | (-) 29151 | -0.011971 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (+) 29155 | 0.013714 | | 4 2 1 2 | 13 8 1 1 | 13 120 | (-) 29155 | -0.014906 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (+) 29161 | 0.012065 | | 4 2 1 2 | 3 8 2 1 | 19 120 | (-) 29161 | -0.013447 | | 4 2 1 2 | 8 8 2 1 | 24 120 | (-) 29166 | 0.006890 | | 4 2 1 2 | 1 9 1 1 | 1 121 | (-) 29237 | 0.010625 | | 4 2 1 2 | 2 9 1 1 | 2 121 | (-) 29238 | -0.008601 | | 4 2 1 2 | 3 9 1 1 | 3 121 | (-) 29239 | -0.014445 | | 4 2 1 2 | 6 9 1 1 | 6 121 | (-) 29242 | -0.011456 | | 4 2 1 2 | 7 9 1 1 | 7 121 | (-) 29243 | -0.010799 | | 4 2 1 2 | 9 9 1 1 | 9 121 | (-) 29245 | -0.008565 | | 4 2 1 2 | 1 27 2 1 | 17 139 | (+) 30945 | 0.006769 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (+) 28987 | -0.018772 | | 3 2 2 2 | 1 6 1 1 | 33 118 | (-) 28987 | 0.020717 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (+) 28992 | 0.009088 | | 3 2 2 2 | 6 6 1 1 | 38 118 | (-) 28992 | -0.010348 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (+) 28995 | -0.007802 | | 3 2 2 2 | 9 6 1 1 | 41 118 | (-) 28995 | 0.008844 | | 3 2 2 2 | 31 8 1 1 | 63 120 | (+) 29205 | -0.009056 | | 3 2 2 2 | 17 10 1 1 | 49 122 | (+) 29379 | 0.009560 | | 3 2 2 2 | 3 12 1 1 | 35 124 | (+) 29553 | 0.014929 | | 3 2 2 2 | 4 12 1 1 | 36 124 | (+) 29554 | -0.008571 | | 3 2 2 2 | 13 23 1 1 | 45 135 | (+) 30597 | 0.008611 | | 2 2 3 2 | 3 5 1 1 | 66 117 | (-) 28926 | -0.007034 | | 2 2 3 2 | 9 5 1 1 | 72 117 | (-) 28932 | 0.007464 | | 2 2 3 2 | 14 6 1 1 | 77 118 | (-) 29031 | 0.006727 | | 2 2 3 2 | 15 6 1 1 | 78 118 | (-) 29032 | -0.014273 | | 2 2 3 2 | 16 6 1 1 | 79 118 | (-) 29033 | 0.011869 | | 2 2 3 2 | 17 6 1 1 | 80 118 | (-) 29034 | 0.017976 | | 2 2 3 2 | 20 6 1 1 | 83 118 | (-) 29037 | 0.015102 | | 2 2 3 2 | 21 6 1 1 | 84 118 | (-) 29038 | 0.012128 | | 2 2 3 2 | 23 6 1 1 | 86 118 | (-) 29040 | 0.010094 | | 2 2 3 2 | 25 6 1 1 | 88 118 | (-) 29042 | 0.007766 | | 2 2 3 2 | 1 8 1 1 | 64 120 | (-) 29206 | 0.009149 | | 2 2 3 2 | 2 8 1 1 | 65 120 | (-) 29207 | -0.007328 | | 2 2 3 2 | 3 8 1 1 | 66 120 | (-) 29208 | -0.012494 | | 2 2 3 2 | 6 8 1 1 | 69 120 | (-) 29211 | -0.009558 | | 2 2 3 2 | 7 8 1 1 | 70 120 | (-) 29212 | -0.009068 | | 2 2 3 2 | 9 8 1 1 | 72 120 | (-) 29214 | -0.006910 | | 2 2 3 2 | 24 17 1 1 | 87 129 | (+) 30075 | 0.013264 | | 2 2 3 2 | 25 17 1 1 | 88 129 | (+) 30076 | -0.008117 | | 2 2 3 2 | 10 19 1 1 | 73 131 | (+) 30249 | 0.010285 | | 2 2 3 2 | 11 19 1 1 | 74 131 | (+) 30250 | -0.007524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.006439 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405293 11.028590 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.344314250243443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1815 % Double Excitation Contribution (+/-): 0.7963 % / 2.0223 % ||T1||/||T2|| : 5.8719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 17 | | 0.969719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.044119 | | 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | 0.044088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.197161 Printed all double excitations greater than 0.033577 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.4544367606 Total MP2 energy: -106.7436302766 Total CC2 energy: -106.7470262196 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1985012 | 5.40149 | 43565.981 | 92.66 | | ^1A1 | 2 | 0.2753675 | 7.49313 | 60436.171 | 92.52 | | ^1A1 | 3 | 0.3050465 | 8.30074 | 66949.966 | 92.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1953302 | 5.31520 | 42870.019 | 97.77 | | ^3A1 | 2 | 0.2731648 | 7.43319 | 59952.754 | 97.36 | | ^3A1 | 3 | 0.3039999 | 8.27226 | 66720.266 | 97.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2702625 | 7.35422 | 59315.767 | 92.66 | | ^1B1 | 2 | 0.3392364 | 9.23109 | 74453.783 | 92.48 | | ^1B1 | 3 | 0.3525564 | 9.59355 | 77377.175 | 93.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2693606 | 7.32967 | 59117.809 | 97.35 | | ^3B1 | 2 | 0.3383542 | 9.20709 | 74260.158 | 97.22 | | ^3B1 | 3 | 0.3499860 | 9.52360 | 76813.053 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2702625 | 7.35422 | 59315.767 | 92.66 | | ^1B2 | 2 | 0.3392364 | 9.23109 | 74453.783 | 92.48 | | ^1B2 | 3 | 0.3525564 | 9.59355 | 77377.175 | 93.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2693606 | 7.32967 | 59117.809 | 97.35 | | ^3B2 | 2 | 0.3383542 | 9.20709 | 74260.158 | 97.22 | | ^3B2 | 3 | 0.3499860 | 9.52360 | 76813.053 | 97.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3726792 | 10.14112 | 81793.622 | 92.70 | | ^1A2 | 2 | 0.4218799 | 11.47994 | 92591.932 | 93.07 | | ^1A2 | 3 | 0.4231664 | 11.51494 | 92874.283 | 93.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3730412 | 10.15097 | 81873.086 | 97.25 | | ^3A2 | 2 | 0.4200757 | 11.43084 | 92195.960 | 97.43 | | ^3A2 | 3 | 0.4229778 | 11.50981 | 92832.903 | 97.32 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5485250028 2 ^1A1 -106.4716587618 3 ^1A1 -106.4419797284 1 ^3A1 -106.5516960403 2 ^3A1 -106.4738613703 3 ^3A1 -106.4430263178 1 ^1B1 -106.4767636961 2 ^1B1 -106.4077898226 3 ^1B1 -106.3944698640 1 ^3B1 -106.4776656578 2 ^3B1 -106.4086720388 3 ^3B1 -106.3970401953 1 ^1B2 -106.4767636961 2 ^1B2 -106.4077898226 3 ^1B2 -106.3944698640 1 ^3B2 -106.4776656578 2 ^3B2 -106.4086720388 3 ^3B2 -106.3970401953 1 ^1A2 -106.3743470519 2 ^1A2 -106.3251463311 3 ^1A2 -106.3238598468 1 ^3A2 -106.3739849893 2 ^3A2 -106.3269505143 3 ^3A2 -106.3240483854 Total SCF energy: -106.4544367606 Total RSTAR energy: -106.7470262196 Total CCSD energy: -106.7406711581 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2288454 | 6.22720 | 50225.754 | 95.48 | | ^1A1 | 2 | 0.3096828 | 8.42690 | 67967.512 | 95.54 | | ^1A1 | 3 | 0.3448825 | 9.38473 | 75692.964 | 95.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2185367 | 5.94669 | 47963.272 | 98.61 | | ^3A1 | 2 | 0.3043166 | 8.28088 | 66789.782 | 98.54 | | ^3A1 | 3 | 0.3433134 | 9.34203 | 75348.575 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3021879 | 8.22295 | 66322.574 | 95.65 | | ^1B1 | 2 | 0.3741601 | 10.18141 | 82118.654 | 95.69 | | ^1B1 | 3 | 0.3780013 | 10.28594 | 82961.696 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3000461 | 8.16467 | 65852.511 | 98.55 | | ^3B1 | 2 | 0.3708518 | 10.09139 | 81392.572 | 98.60 | | ^3B1 | 3 | 0.3740733 | 10.17905 | 82099.601 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3021879 | 8.22295 | 66322.574 | 95.65 | | ^1B2 | 2 | 0.3741601 | 10.18141 | 82118.654 | 95.69 | | ^1B2 | 3 | 0.3780013 | 10.28594 | 82961.696 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3000461 | 8.16467 | 65852.511 | 98.55 | | ^3B2 | 2 | 0.3708518 | 10.09139 | 81392.572 | 98.60 | | ^3B2 | 3 | 0.3740733 | 10.17905 | 82099.601 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4063434 | 11.05717 | 89182.062 | 95.63 | | ^1A2 | 2 | 0.4509781 | 12.27174 | 98978.242 | 95.72 | | ^1A2 | 3 | 0.4525459 | 12.31440 | 99322.340 | 95.88 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4064943 | 11.06127 | 89215.176 | 98.47 | | ^3A2 | 2 | 0.4474656 | 12.17616 | 98207.344 | 98.61 | | ^3A2 | 3 | 0.4521099 | 12.30254 | 99226.662 | 98.55 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5118257826 2 ^1A1 -106.4309883829 3 ^1A1 -106.3957886363 1 ^3A1 -106.5221344108 2 ^3A1 -106.4363545178 3 ^3A1 -106.3973577860 1 ^1B1 -106.4384832724 2 ^1B1 -106.3665110359 3 ^1B1 -106.3626698547 1 ^3B1 -106.4406250381 2 ^3B1 -106.3698193116 3 ^3B1 -106.3665978495 1 ^1B2 -106.4384832724 2 ^1B2 -106.3665110359 3 ^1B2 -106.3626698547 1 ^3B2 -106.4406250381 2 ^3B2 -106.3698193116 3 ^3B2 -106.3665978495 1 ^1A2 -106.3343277823 2 ^1A2 -106.2896931010 3 ^1A2 -106.2881252730 1 ^3A2 -106.3341769032 2 ^3A2 -106.2932055700 3 ^3A2 -106.2885612167 Total SCF energy: -106.4544367606 Total RSTAR energy: -106.7406711581 Total CC3 energy: -106.7496074871 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2265123 | 6.16371 | 49713.703 | 92.09 | | ^1A1 | 2 | 0.3080756 | 8.38316 | 67614.789 | 92.25 | | ^1A1 | 3 | 0.3435785 | 9.34925 | 75406.769 | 92.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2191933 | 5.96455 | 48107.363 | 97.68 | | ^3A1 | 2 | 0.3039574 | 8.27110 | 66710.936 | 97.38 | | ^3A1 | 3 | 0.3422259 | 9.31244 | 75109.912 | 97.13 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3012203 | 8.19662 | 66110.208 | 92.52 | | ^1B1 | 2 | 0.3731445 | 10.15378 | 81895.749 | 92.50 | | ^1B1 | 3 | 0.3766299 | 10.24862 | 82660.707 | 92.46 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2994649 | 8.14886 | 65724.956 | 97.42 | | ^3B1 | 2 | 0.3705948 | 10.08440 | 81336.155 | 97.48 | | ^3B1 | 3 | 0.3735249 | 10.16413 | 81979.229 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3012203 | 8.19662 | 66110.208 | 92.52 | | ^1B2 | 2 | 0.3731445 | 10.15378 | 81895.749 | 92.50 | | ^1B2 | 3 | 0.3766299 | 10.24862 | 82660.707 | 92.46 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2994649 | 8.14886 | 65724.956 | 97.42 | | ^3B2 | 2 | 0.3705948 | 10.08440 | 81336.155 | 97.48 | | ^3B2 | 3 | 0.3735249 | 10.16413 | 81979.229 | 97.38 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4050653 | 11.02239 | 88901.565 | 92.31 | | ^1A2 | 2 | 0.4498820 | 12.24191 | 98737.689 | 92.76 | | ^1A2 | 3 | 0.4514807 | 12.28542 | 99088.570 | 92.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4052932 | 11.02859 | 88951.583 | 97.18 | | ^3A2 | 2 | 0.4469468 | 12.16204 | 98093.487 | 97.41 | | ^3A2 | 3 | 0.4511306 | 12.27589 | 99011.720 | 97.30 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5230951892 2 ^1A1 -106.4415318390 3 ^1A1 -106.4060289618 1 ^3A1 -106.5304142118 2 ^3A1 -106.4456500951 3 ^3A1 -106.4073815441 1 ^1B1 -106.4483872140 2 ^1B1 -106.3764629945 3 ^1B1 -106.3729775899 1 ^3B1 -106.4501425501 2 ^3B1 -106.3790126913 3 ^3B1 -106.3760826312 1 ^1B2 -106.4483872140 2 ^1B2 -106.3764629945 3 ^1B2 -106.3729775899 1 ^3B2 -106.4501425501 2 ^3B2 -106.3790126913 3 ^3B2 -106.3760826312 1 ^1A2 -106.3445421476 2 ^1A2 -106.2997254713 3 ^1A2 -106.2981267393 1 ^3A2 -106.3443142502 2 ^3A2 -106.3026606690 3 ^3A2 -106.2984768912 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24486.312 6181.463 Date and time (Linux) : Wed Jan 22 22:46:09 2020 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 48 minutes 13 seconds Total wall time used in DALTON: 1 hour 43 minutes 4 seconds Date and time (Linux) : Wed Jan 22 22:46:09 2020 Host name : nazare077.cluster